(7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C27H27N3O2S2 — CID 92873386

IUPAC(7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCCOc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1cccs1
InChIInChI=1S/C27H27N3O2S2/c1-2-32-22-12-5-4-10-20(22)28-27(31)30-17-19-18-9-3-6-13-23(18)34-26(19)29-15-7-11-21(29)25(30)24-14-8-16-33-24/h4-5,7-8,10-12,14-16,25H,2-3,6,9,13,17H2,1H3,(H,28,31)/t25-/m0/s1
InChIKeyCGXSVROSDXZAAY-VWLOTQADSA-N
MW489.67 g/mol
LogP7.01
Rot. Bonds4

About (7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92873386) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is (7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name(7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID92873386
Molecular FormulaC27H27N3O2S2
Molecular Weight489.67 g/mol
Exact Mass489.15
IUPAC Name(7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCCOc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1cccs1
InChIInChI=1S/C27H27N3O2S2/c1-2-32-22-12-5-4-10-20(22)28-27(31)30-17-19-18-9-3-6-13-23(18)34-26(19)29-15-7-11-21(29)25(30)24-14-8-16-33-24/h4-5,7-8,10-12,14-16,25H,2-3,6,9,13,17H2,1H3,(H,28,31)/t25-/m0/s1
InChIKeyCGXSVROSDXZAAY-VWLOTQADSA-N
XLogP7.01
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-N-(2-ethylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873394
7-(3,5-difluorophenyl)-N-(2-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340517
(7R)-7-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873395
(7R)-N-(2,5-dimethylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873361
N-propyl-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340729
(7S)-N-propan-2-yl-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873434
N-(5-chloro-2-methoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340691
N-(4-fluorophenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340714
N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340707
(7S)-N-(4-bromo-3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 98220908
(7R)-7-(4-fluorophenyl)-N-(2-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92716458
(7S)-N-(2-methoxyphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724681

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of (7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92873386) is (7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for (7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for (7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCOc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1cccs1.
What is the InChIKey of (7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is CGXSVROSDXZAAY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c1-2-32-22-12-5-4-10-20(22)28-27(31)30-17-19-18-9-3-6-13-23(18)34-26(19)29-15-7-11-21(29)25(30)24-14-8-16-33-24/h4-5,7-8,10-12,14-16,25H,2-3,6,9,13,17H2,1H3,(H,28,31)/t25-/m0/s1.
What are the key properties of (7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
(7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 489.67 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(2-ethoxyphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92873386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).