ethyl 4-(2,12-didodecoxy-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

C53H67FO4S4 — CID 89136960

IUPACethyl 4-(2,12-didodecoxy-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
SMILESCCCCCCCCCCCCOc1c2cc3cc(-c4sc(C)c5sc(C(=O)OCC)c(F)c45)sc3cc2c(OCCCCCCCCCCCC)c2cc3cc(C)sc3cc12
InChIInChI=1S/C53H67FO4S4/c1-6-9-11-13-15-17-19-21-23-25-27-57-48-39-30-37-29-35(4)59-43(37)33-41(39)49(58-28-26-24-22-20-18-16-14-12-10-7-2)40-31-38-32-45(61-44(38)34-42(40)48)51-46-47(54)52(53(55)56-8-3)62-50(46)36(5)60-51/h29-34H,6-28H2,1-5H3
InChIKeyBYKBSRMTJDGNMC-UHFFFAOYSA-N
MW915.38 g/mol
LogP18.90
Rot. Bonds27

About ethyl 4-(2,12-didodecoxy-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

ethyl 4-(2,12-didodecoxy-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 (PubChem CID 89136960) has the molecular formula C53H67FO4S4 and a molecular weight of 915.38 g/mol. Its IUPAC name is ethyl 4-(2,12-didodecoxy-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.

Molecular Properties

Compound Nameethyl 4-(2,12-didodecoxy-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
PubChem CID89136960
Molecular FormulaC53H67FO4S4
Molecular Weight915.38 g/mol
Exact Mass914.39
IUPAC Nameethyl 4-(2,12-didodecoxy-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
SMILESCCCCCCCCCCCCOc1c2cc3cc(-c4sc(C)c5sc(C(=O)OCC)c(F)c45)sc3cc2c(OCCCCCCCCCCCC)c2cc3cc(C)sc3cc12
InChIInChI=1S/C53H67FO4S4/c1-6-9-11-13-15-17-19-21-23-25-27-57-48-39-30-37-29-35(4)59-43(37)33-41(39)49(58-28-26-24-22-20-18-16-14-12-10-7-2)40-31-38-32-45(61-44(38)34-42(40)48)51-46-47(54)52(53(55)56-8-3)62-50(46)36(5)60-51/h29-34H,6-28H2,1-5H3
InChIKeyBYKBSRMTJDGNMC-UHFFFAOYSA-N
XLogP18.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.38
LogP ≤ 518.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 4-(2,12-didodecoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,12-didodecoxy-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?
The IUPAC name of ethyl 4-(2,12-didodecoxy-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 89136960) is ethyl 4-(2,12-didodecoxy-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.
What is the SMILES notation for ethyl 4-(2,12-didodecoxy-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?
The canonical SMILES for ethyl 4-(2,12-didodecoxy-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 is CCCCCCCCCCCCOc1c2cc3cc(-c4sc(C)c5sc(C(=O)OCC)c(F)c45)sc3cc2c(OCCCCCCCCCCCC)c2cc3cc(C)sc3cc12.
What is the InChIKey of ethyl 4-(2,12-didodecoxy-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?
The InChIKey is BYKBSRMTJDGNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H67FO4S4/c1-6-9-11-13-15-17-19-21-23-25-27-57-48-39-30-37-29-35(4)59-43(37)33-41(39)49(58-28-26-24-22-20-18-16-14-12-10-7-2)40-31-38-32-45(61-44(38)34-42(40)48)51-46-47(54)52(53(55)56-8-3)62-50(46)36(5)60-51/h29-34H,6-28H2,1-5H3.
What are the key properties of ethyl 4-(2,12-didodecoxy-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?
ethyl 4-(2,12-didodecoxy-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 has a molecular weight of 915.38 g/mol, XLogP of 18.90, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,12-didodecoxy-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 is sourced from PubChem (CID 89136960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).