(2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate

C76H42F2O6S12 — CID 118314880

IUPAC(2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
SMILESCOC(=O)c1sc2c(-c3cc4c(-c5ccc(C)s5)c5sc(-c6ccccc6)cc5c(-c5ccc(C)s5)c4s3)sc(-c3cc4c(-c5ccc(C)s5)c5sc(-c6sc(-c7ccccc7)c7c(F)c(C(=O)Oc8ccc9oc(=O)ccc9c8)sc67)cc5c(-c5ccc(C)s5)c4s3)c2c1F
InChIInChI=1S/C76H42F2O6S12/c1-33-16-23-46(85-33)55-41-29-50(37-12-8-6-9-13-37)89-64(41)56(47-24-17-34(2)86-47)43-32-53(92-66(43)55)70-72-60(62(78)73(95-72)75(80)82-5)68(94-70)51-30-42-57(48-25-18-35(3)87-48)67-44(58(65(42)90-51)49-26-19-36(4)88-49)31-52(91-67)69-71-59(63(93-69)38-14-10-7-11-15-38)61(77)74(96-71)76(81)83-40-21-22-45-39(28-40)20-27-54(79)84-45/h6-32H,1-5H3
InChIKeySRCUZSKQZFDTGZ-UHFFFAOYSA-N
MW1473.97 g/mol
LogP26.97
Rot. Bonds12

About (2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate

(2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate (PubChem CID 118314880) has the molecular formula C76H42F2O6S12 and a molecular weight of 1473.97 g/mol. Its IUPAC name is (2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate.

Molecular Properties

Compound Name(2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
PubChem CID118314880
Molecular FormulaC76H42F2O6S12
Molecular Weight1473.97 g/mol
Exact Mass1471.96
IUPAC Name(2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
SMILESCOC(=O)c1sc2c(-c3cc4c(-c5ccc(C)s5)c5sc(-c6ccccc6)cc5c(-c5ccc(C)s5)c4s3)sc(-c3cc4c(-c5ccc(C)s5)c5sc(-c6sc(-c7ccccc7)c7c(F)c(C(=O)Oc8ccc9oc(=O)ccc9c8)sc67)cc5c(-c5ccc(C)s5)c4s3)c2c1F
InChIInChI=1S/C76H42F2O6S12/c1-33-16-23-46(85-33)55-41-29-50(37-12-8-6-9-13-37)89-64(41)56(47-24-17-34(2)86-47)43-32-53(92-66(43)55)70-72-60(62(78)73(95-72)75(80)82-5)68(94-70)51-30-42-57(48-25-18-35(3)87-48)67-44(58(65(42)90-51)49-26-19-36(4)88-49)31-52(91-67)69-71-59(63(93-69)38-14-10-7-11-15-38)61(77)74(96-71)76(81)83-40-21-22-45-39(28-40)20-27-54(79)84-45/h6-32H,1-5H3
InChIKeySRCUZSKQZFDTGZ-UHFFFAOYSA-N
XLogP26.97
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.97
LogP ≤ 526.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate with MolForge

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Related Compounds

Ethyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 70957852
Dodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate
CID 70957854
Ethyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate
CID 70957855
Dodecyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 70957929
Ethyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 70957930
Octyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate
CID 70957937
Octyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 70957941
Dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136878
Octyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136884
Octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate
CID 89136894
Octyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136926
Ethyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136930

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate?
The IUPAC name of (2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate (CID 118314880) is (2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate.
What is the SMILES notation for (2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate?
The canonical SMILES for (2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate is COC(=O)c1sc2c(-c3cc4c(-c5ccc(C)s5)c5sc(-c6ccccc6)cc5c(-c5ccc(C)s5)c4s3)sc(-c3cc4c(-c5ccc(C)s5)c5sc(-c6sc(-c7ccccc7)c7c(F)c(C(=O)Oc8ccc9oc(=O)ccc9c8)sc67)cc5c(-c5ccc(C)s5)c4s3)c2c1F.
What is the InChIKey of (2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate?
The InChIKey is SRCUZSKQZFDTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H42F2O6S12/c1-33-16-23-46(85-33)55-41-29-50(37-12-8-6-9-13-37)89-64(41)56(47-24-17-34(2)86-47)43-32-53(92-66(43)55)70-72-60(62(78)73(95-72)75(80)82-5)68(94-70)51-30-42-57(48-25-18-35(3)87-48)67-44(58(65(42)90-51)49-26-19-36(4)88-49)31-52(91-67)69-71-59(63(93-69)38-14-10-7-11-15-38)61(77)74(96-71)76(81)83-40-21-22-45-39(28-40)20-27-54(79)84-45/h6-32H,1-5H3.
What are the key properties of (2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate?
(2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate has a molecular weight of 1473.97 g/mol, XLogP of 26.97, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate is sourced from PubChem (CID 118314880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).