ethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate

C39H40N2O2S4 — CID 102142185

IUPACethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate
SMILESCCCCCCc1csc(-c2cc3c4cc(-c5cc(CCCCCC)cs5)sc4c4nc5cc(C(=O)OCC)ccc5nc4c3s2)c1
InChIInChI=1S/C39H40N2O2S4/c1-4-7-9-11-13-24-17-31(44-22-24)33-20-27-28-21-34(32-18-25(23-45-32)14-12-10-8-5-2)47-38(28)36-35(37(27)46-33)40-29-16-15-26(19-30(29)41-36)39(42)43-6-3/h15-23H,4-14H2,1-3H3
InChIKeyIUQSMBRHTVAHIX-UHFFFAOYSA-N
MW697.03 g/mol
LogP13.09
Rot. Bonds14

About ethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate

ethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate (PubChem CID 102142185) has the molecular formula C39H40N2O2S4 and a molecular weight of 697.03 g/mol. Its IUPAC name is ethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate.

Molecular Properties

Compound Nameethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate
PubChem CID102142185
Molecular FormulaC39H40N2O2S4
Molecular Weight697.03 g/mol
Exact Mass696.20
IUPAC Nameethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate
SMILESCCCCCCc1csc(-c2cc3c4cc(-c5cc(CCCCCC)cs5)sc4c4nc5cc(C(=O)OCC)ccc5nc4c3s2)c1
InChIInChI=1S/C39H40N2O2S4/c1-4-7-9-11-13-24-17-31(44-22-24)33-20-27-28-21-34(32-18-25(23-45-32)14-12-10-8-5-2)47-38(28)36-35(37(27)46-33)40-29-16-15-26(19-30(29)41-36)39(42)43-6-3/h15-23H,4-14H2,1-3H3
InChIKeyIUQSMBRHTVAHIX-UHFFFAOYSA-N
XLogP13.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.03
LogP ≤ 513.09
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 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate?
The IUPAC name of ethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate (CID 102142185) is ethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate.
What is the SMILES notation for ethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate?
The canonical SMILES for ethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate is CCCCCCc1csc(-c2cc3c4cc(-c5cc(CCCCCC)cs5)sc4c4nc5cc(C(=O)OCC)ccc5nc4c3s2)c1.
What is the InChIKey of ethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate?
The InChIKey is IUQSMBRHTVAHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O2S4/c1-4-7-9-11-13-24-17-31(44-22-24)33-20-27-28-21-34(32-18-25(23-45-32)14-12-10-8-5-2)47-38(28)36-35(37(27)46-33)40-29-16-15-26(19-30(29)41-36)39(42)43-6-3/h15-23H,4-14H2,1-3H3.
What are the key properties of ethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate?
ethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate has a molecular weight of 697.03 g/mol, XLogP of 13.09, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,9-bis(4-hexylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylate is sourced from PubChem (CID 102142185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).