ethyl 4,9-bis(4-hexylthiophen-2-yl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate

C39H40N2O2S4 — CID 102142184

IUPACethyl 4,9-bis(4-hexylthiophen-2-yl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate
SMILESCCCCCCc1csc(-c2cc3c4nc5ccc(C(=O)OCC)cc5nc4c4cc(-c5cc(CCCCCC)cs5)sc4c3s2)c1
InChIInChI=1S/C39H40N2O2S4/c1-4-7-9-11-13-24-17-31(44-22-24)33-20-27-35-36(41-30-19-26(39(42)43-6-3)15-16-29(30)40-35)28-21-34(47-38(28)37(27)46-33)32-18-25(23-45-32)14-12-10-8-5-2/h15-23H,4-14H2,1-3H3
InChIKeyYKBDAWSDGKXZOW-UHFFFAOYSA-N
MW697.03 g/mol
LogP13.09
Rot. Bonds14

About ethyl 4,9-bis(4-hexylthiophen-2-yl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate

ethyl 4,9-bis(4-hexylthiophen-2-yl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate (PubChem CID 102142184) 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)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate.

Molecular Properties

Compound Nameethyl 4,9-bis(4-hexylthiophen-2-yl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate
PubChem CID102142184
Molecular FormulaC39H40N2O2S4
Molecular Weight697.03 g/mol
Exact Mass696.20
IUPAC Nameethyl 4,9-bis(4-hexylthiophen-2-yl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate
SMILESCCCCCCc1csc(-c2cc3c4nc5ccc(C(=O)OCC)cc5nc4c4cc(-c5cc(CCCCCC)cs5)sc4c3s2)c1
InChIInChI=1S/C39H40N2O2S4/c1-4-7-9-11-13-24-17-31(44-22-24)33-20-27-35-36(41-30-19-26(39(42)43-6-3)15-16-29(30)40-35)28-21-34(47-38(28)37(27)46-33)32-18-25(23-45-32)14-12-10-8-5-2/h15-23H,4-14H2,1-3H3
InChIKeyYKBDAWSDGKXZOW-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)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate with MolForge

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Related Compounds

2-Butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate
CID 162354134
Methyl 2,3-dithiophen-2-ylquinoxaline-6-carboxylate
CID 69715760
2-Butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate
CID 141410637
(2-Oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23915911
Methyl 6-(5-methylthiophen-2-yl)indolo[1,2-a]quinoxaline-3-carboxylate
CID 53359303
Ethyl 3,6-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate
CID 102142182
Ethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate
CID 102142183
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
Butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate
CID 102485388
Butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-22-carboxylate
CID 102485389
4,9-Bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-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-carboxylic acid
CID 132533589

Frequently Asked Questions

What is the IUPAC name of ethyl 4,9-bis(4-hexylthiophen-2-yl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate?
The IUPAC name of ethyl 4,9-bis(4-hexylthiophen-2-yl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate (CID 102142184) is ethyl 4,9-bis(4-hexylthiophen-2-yl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate.
What is the SMILES notation for ethyl 4,9-bis(4-hexylthiophen-2-yl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate?
The canonical SMILES for ethyl 4,9-bis(4-hexylthiophen-2-yl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate is CCCCCCc1csc(-c2cc3c4nc5ccc(C(=O)OCC)cc5nc4c4cc(-c5cc(CCCCCC)cs5)sc4c3s2)c1.
What is the InChIKey of ethyl 4,9-bis(4-hexylthiophen-2-yl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate?
The InChIKey is YKBDAWSDGKXZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O2S4/c1-4-7-9-11-13-24-17-31(44-22-24)33-20-27-35-36(41-30-19-26(39(42)43-6-3)15-16-29(30)40-35)28-21-34(47-38(28)37(27)46-33)32-18-25(23-45-32)14-12-10-8-5-2/h15-23H,4-14H2,1-3H3.
What are the key properties of ethyl 4,9-bis(4-hexylthiophen-2-yl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate?
ethyl 4,9-bis(4-hexylthiophen-2-yl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(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)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14(19),15,17-nonaene-16-carboxylate is sourced from PubChem (CID 102142184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).