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

C33H27FO4S4 — CID 89136930

IUPACethyl 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
SMILESCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCC)c6cc7sc(C)cc7cc6c(OCC)c5cc4s3)c2c1F
InChIInChI=1S/C33H27FO4S4/c1-6-36-28-19-10-17-9-15(4)39-23(17)13-21(19)29(37-7-2)20-11-18-12-25(41-24(18)14-22(20)28)31-26-27(34)32(33(35)38-8-3)42-30(26)16(5)40-31/h9-14H,6-8H2,1-5H3
InChIKeyQNNDHGYQTNLSST-UHFFFAOYSA-N
MW634.84 g/mol
LogP11.10
Rot. Bonds7

About 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

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 (PubChem CID 89136930) has the molecular formula C33H27FO4S4 and a molecular weight of 634.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID89136930
Molecular FormulaC33H27FO4S4
Molecular Weight634.84 g/mol
Exact Mass634.08
IUPAC Nameethyl 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
SMILESCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCC)c6cc7sc(C)cc7cc6c(OCC)c5cc4s3)c2c1F
InChIInChI=1S/C33H27FO4S4/c1-6-36-28-19-10-17-9-15(4)39-23(17)13-21(19)29(37-7-2)20-11-18-12-25(41-24(18)14-22(20)28)31-26-27(34)32(33(35)38-8-3)42-30(26)16(5)40-31/h9-14H,6-8H2,1-5H3
InChIKeyQNNDHGYQTNLSST-UHFFFAOYSA-N
XLogP11.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.84
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCC)c6cc7sc(C)cc7cc6c(OCC)c5cc4s3)c2c1F.
What is the InChIKey of 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?
The InChIKey is QNNDHGYQTNLSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FO4S4/c1-6-36-28-19-10-17-9-15(4)39-23(17)13-21(19)29(37-7-2)20-11-18-12-25(41-24(18)14-22(20)28)31-26-27(34)32(33(35)38-8-3)42-30(26)16(5)40-31/h9-14H,6-8H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 634.84 g/mol, XLogP of 11.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89136930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).