ethyl 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

C45H51FO4S4 — CID 89136931

IUPACethyl 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
SMILESCCCCCCCCOc1c2cc3cc(-c4sc(C)c5sc(C(=O)OCC)c(F)c45)sc3cc2c(OCCCCCCCC)c2cc3cc(C)sc3cc12
InChIInChI=1S/C45H51FO4S4/c1-6-9-11-13-15-17-19-49-40-31-22-29-21-27(4)51-35(29)25-33(31)41(50-20-18-16-14-12-10-7-2)32-23-30-24-37(53-36(30)26-34(32)40)43-38-39(46)44(45(47)48-8-3)54-42(38)28(5)52-43/h21-26H,6-20H2,1-5H3
InChIKeyAFGRSEJPTHYVRQ-UHFFFAOYSA-N
MW803.16 g/mol
LogP15.78
Rot. Bonds19

About ethyl 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

ethyl 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 (PubChem CID 89136931) has the molecular formula C45H51FO4S4 and a molecular weight of 803.16 g/mol. Its IUPAC name is ethyl 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID89136931
Molecular FormulaC45H51FO4S4
Molecular Weight803.16 g/mol
Exact Mass802.27
IUPAC Nameethyl 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
SMILESCCCCCCCCOc1c2cc3cc(-c4sc(C)c5sc(C(=O)OCC)c(F)c45)sc3cc2c(OCCCCCCCC)c2cc3cc(C)sc3cc12
InChIInChI=1S/C45H51FO4S4/c1-6-9-11-13-15-17-19-49-40-31-22-29-21-27(4)51-35(29)25-33(31)41(50-20-18-16-14-12-10-7-2)32-23-30-24-37(53-36(30)26-34(32)40)43-38-39(46)44(45(47)48-8-3)54-42(38)28(5)52-43/h21-26H,6-20H2,1-5H3
InChIKeyAFGRSEJPTHYVRQ-UHFFFAOYSA-N
XLogP15.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.16
LogP ≤ 515.78
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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?
The IUPAC name of ethyl 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 89136931) is ethyl 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.
What is the SMILES notation for ethyl 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?
The canonical SMILES for ethyl 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 is CCCCCCCCOc1c2cc3cc(-c4sc(C)c5sc(C(=O)OCC)c(F)c45)sc3cc2c(OCCCCCCCC)c2cc3cc(C)sc3cc12.
What is the InChIKey of ethyl 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?
The InChIKey is AFGRSEJPTHYVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51FO4S4/c1-6-9-11-13-15-17-19-49-40-31-22-29-21-27(4)51-35(29)25-33(31)41(50-20-18-16-14-12-10-7-2)32-23-30-24-37(53-36(30)26-34(32)40)43-38-39(46)44(45(47)48-8-3)54-42(38)28(5)52-43/h21-26H,6-20H2,1-5H3.
What are the key properties of ethyl 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?
ethyl 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 has a molecular weight of 803.16 g/mol, XLogP of 15.78, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 is sourced from PubChem (CID 89136931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).