heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate

C43H59FO4S4 — CID 171370447

IUPACheptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
SMILESCCCCC(CC)CCOc1c2cc(C)sc2c(OCC(CC)CCCC)c2cc(-c3sc(C)c4c(F)c(C(=O)OC(CC)CCCC)sc34)sc12
InChIInChI=1S/C43H59FO4S4/c1-9-15-18-28(12-4)21-22-46-36-31-23-26(7)49-38(31)37(47-25-29(13-5)19-16-10-2)32-24-33(51-39(32)36)40-41-34(27(8)50-40)35(44)42(52-41)43(45)48-30(14-6)20-17-11-3/h23-24,28-30H,9-22,25H2,1-8H3
InChIKeyBHMRRCPOUOFIOS-UHFFFAOYSA-N
MW787.21 g/mol
LogP15.52
Rot. Bonds22

About heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate

heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate (PubChem CID 171370447) has the molecular formula C43H59FO4S4 and a molecular weight of 787.21 g/mol. Its IUPAC name is heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate.

Molecular Properties

Compound Nameheptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
PubChem CID171370447
Molecular FormulaC43H59FO4S4
Molecular Weight787.21 g/mol
Exact Mass786.33
IUPAC Nameheptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
SMILESCCCCC(CC)CCOc1c2cc(C)sc2c(OCC(CC)CCCC)c2cc(-c3sc(C)c4c(F)c(C(=O)OC(CC)CCCC)sc34)sc12
InChIInChI=1S/C43H59FO4S4/c1-9-15-18-28(12-4)21-22-46-36-31-23-26(7)49-38(31)37(47-25-29(13-5)19-16-10-2)32-24-33(51-39(32)36)40-41-34(27(8)50-40)35(44)42(52-41)43(45)48-30(14-6)20-17-11-3/h23-24,28-30H,9-22,25H2,1-8H3
InChIKeyBHMRRCPOUOFIOS-UHFFFAOYSA-N
XLogP15.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.21
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

CID 171991423
CID 171991423
octyl 6-[6-[6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-hexoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 118344773
[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane
CID 58568477
octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate
CID 118344774
3-[10-[1-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 90361954
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
1-[6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophen-2-yl]decan-1-one
CID 121306039
octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 118344786
[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane)
CID 161080112
octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate
CID 70957869
CID 159883501
CID 159883501
14,15-bis(2-ethylhexoxy)-4,9-dimethyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
CID 90361979

Frequently Asked Questions

What is the IUPAC name of heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate?
The IUPAC name of heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate (CID 171370447) is heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate.
What is the SMILES notation for heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate?
The canonical SMILES for heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate is CCCCC(CC)CCOc1c2cc(C)sc2c(OCC(CC)CCCC)c2cc(-c3sc(C)c4c(F)c(C(=O)OC(CC)CCCC)sc34)sc12.
What is the InChIKey of heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate?
The InChIKey is BHMRRCPOUOFIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59FO4S4/c1-9-15-18-28(12-4)21-22-46-36-31-23-26(7)49-38(31)37(47-25-29(13-5)19-16-10-2)32-24-33(51-39(32)36)40-41-34(27(8)50-40)35(44)42(52-41)43(45)48-30(14-6)20-17-11-3/h23-24,28-30H,9-22,25H2,1-8H3.
What are the key properties of heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate?
heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate has a molecular weight of 787.21 g/mol, XLogP of 15.52, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate is sourced from PubChem (CID 171370447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).