2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene

C38H40O3S4 — CID 58568475

IUPAC2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene
SMILESCCCCCCCCOc1cc2c(C)sc(-c3cc4cc5c(OCC)c6cc7sc(C)cc7cc6c(OCC)c5cc4s3)c2s1
InChIInChI=1S/C38H40O3S4/c1-6-9-10-11-12-13-14-41-34-21-26-23(5)43-38(37(26)45-34)33-18-25-17-28-30(20-32(25)44-33)35(39-7-2)27-16-24-15-22(4)42-31(24)19-29(27)36(28)40-8-3/h15-21H,6-14H2,1-5H3
InChIKeyDUKFYMMUOSXRSB-UHFFFAOYSA-N
MW673.00 g/mol
LogP13.52
Rot. Bonds13

About 2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene

2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene (PubChem CID 58568475) has the molecular formula C38H40O3S4 and a molecular weight of 673.00 g/mol. Its IUPAC name is 2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene.

Molecular Properties

Compound Name2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene
PubChem CID58568475
Molecular FormulaC38H40O3S4
Molecular Weight673.00 g/mol
Exact Mass672.19
IUPAC Name2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene
SMILESCCCCCCCCOc1cc2c(C)sc(-c3cc4cc5c(OCC)c6cc7sc(C)cc7cc6c(OCC)c5cc4s3)c2s1
InChIInChI=1S/C38H40O3S4/c1-6-9-10-11-12-13-14-41-34-21-26-23(5)43-38(37(26)45-34)33-18-25-17-28-30(20-32(25)44-33)35(39-7-2)27-16-24-15-22(4)42-31(24)19-29(27)36(28)40-8-3/h15-21H,6-14H2,1-5H3
InChIKeyDUKFYMMUOSXRSB-UHFFFAOYSA-N
XLogP13.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.00
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,12-diethoxy-7-(3-fluoro-6-methyl-2-octoxythieno[2,3-c]thiophen-4-yl)-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-nonaene;7-(2-dodecoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-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-nonaene;7-(2-dodecoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-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-nonaene;7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-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-nonaene;7-(3-fluoro-6-methyl-2-octoxythieno[2,3-c]thiophen-4-yl)-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-nonaene
CID 158868799
2,12-didodecoxy-7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-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-nonaene
CID 89136957
7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-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-nonaene
CID 89136949
dodecyl 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)-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136882
7,17-dimethyl-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-nonaene
CID 58568463
2,12-didodecoxy-7-(3-fluoro-6-methyl-2-octoxythieno[2,3-c]thiophen-4-yl)-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-nonaene
CID 89136886
dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136921
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
4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one
CID 118459265
[4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone
CID 58568484
2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene
CID 59188490
2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane
CID 102299344

Frequently Asked Questions

What is the IUPAC name of 2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene?
The IUPAC name of 2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene (CID 58568475) is 2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene.
What is the SMILES notation for 2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene?
The canonical SMILES for 2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene is CCCCCCCCOc1cc2c(C)sc(-c3cc4cc5c(OCC)c6cc7sc(C)cc7cc6c(OCC)c5cc4s3)c2s1.
What is the InChIKey of 2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene?
The InChIKey is DUKFYMMUOSXRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O3S4/c1-6-9-10-11-12-13-14-41-34-21-26-23(5)43-38(37(26)45-34)33-18-25-17-28-30(20-32(25)44-33)35(39-7-2)27-16-24-15-22(4)42-31(24)19-29(27)36(28)40-8-3/h15-21H,6-14H2,1-5H3.
What are the key properties of 2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene?
2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene has a molecular weight of 673.00 g/mol, XLogP of 13.52, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene is sourced from PubChem (CID 58568475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).