7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

C39H40O2S3 — CID 130242794

IUPAC7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
SMILESCCOCCCCCc1ccc2cc3c(cc2c1)sc1c2cc4ccc(-c5ccc(CCCCOCC)s5)cc4cc2sc31
InChIInChI=1S/C39H40O2S3/c1-3-40-18-8-5-6-10-26-12-13-27-22-33-36(24-30(27)20-26)43-39-34-23-28-14-15-29(21-31(28)25-37(34)44-38(33)39)35-17-16-32(42-35)11-7-9-19-41-4-2/h12-17,20-25H,3-11,18-19H2,1-2H3
InChIKeyGGZQTTSCCOMJFF-UHFFFAOYSA-N
MW636.95 g/mol
LogP12.41
Rot. Bonds14

About 7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (PubChem CID 130242794) has the molecular formula C39H40O2S3 and a molecular weight of 636.95 g/mol. Its IUPAC name is 7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
PubChem CID130242794
Molecular FormulaC39H40O2S3
Molecular Weight636.95 g/mol
Exact Mass636.22
IUPAC Name7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
SMILESCCOCCCCCc1ccc2cc3c(cc2c1)sc1c2cc4ccc(-c5ccc(CCCCOCC)s5)cc4cc2sc31
InChIInChI=1S/C39H40O2S3/c1-3-40-18-8-5-6-10-26-12-13-27-22-33-36(24-30(27)20-26)43-39-34-23-28-14-15-29(21-31(28)25-37(34)44-38(33)39)35-17-16-32(42-35)11-7-9-19-41-4-2/h12-17,20-25H,3-11,18-19H2,1-2H3
InChIKeyGGZQTTSCCOMJFF-UHFFFAOYSA-N
XLogP12.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.95
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene with MolForge

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Related Compounds

9,23-bis(5-pentoxypentyl)-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 126749238
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
CID 168727279
9,23-dihexyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 90399887
2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049074
6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene
CID 122204756
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217
2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 59141277
6-fluoro-17-hexyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901518
2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane
CID 160963209
7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
CID 134295294

Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
The IUPAC name of 7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (CID 130242794) is 7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
The canonical SMILES for 7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene is CCOCCCCCc1ccc2cc3c(cc2c1)sc1c2cc4ccc(-c5ccc(CCCCOCC)s5)cc4cc2sc31.
What is the InChIKey of 7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
The InChIKey is GGZQTTSCCOMJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O2S3/c1-3-40-18-8-5-6-10-26-12-13-27-22-33-36(24-30(27)20-26)43-39-34-23-28-14-15-29(21-31(28)25-37(34)44-38(33)39)35-17-16-32(42-35)11-7-9-19-41-4-2/h12-17,20-25H,3-11,18-19H2,1-2H3.
What are the key properties of 7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene?
7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene has a molecular weight of 636.95 g/mol, XLogP of 12.41, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-ethoxybutyl)thiophen-2-yl]-19-(5-ethoxypentyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 130242794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).