2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H22ClN3O4S — CID 16565826

IUPAC2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NC(=O)COc3ccc(C#N)cc3Cl)sc3c2CCCC3)cc1
InChIInChI=1S/C25H22ClN3O4S/c1-32-17-9-7-16(8-10-17)28-24(31)23-18-4-2-3-5-21(18)34-25(23)29-22(30)14-33-20-11-6-15(13-27)12-19(20)26/h6-12H,2-5,14H2,1H3,(H,28,31)(H,29,30)
InChIKeySBVHOXOCRDAQDT-UHFFFAOYSA-N
MW495.99 g/mol
LogP5.43
Rot. Bonds7

About 2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 16565826) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID16565826
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Name2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NC(=O)COc3ccc(C#N)cc3Cl)sc3c2CCCC3)cc1
InChIInChI=1S/C25H22ClN3O4S/c1-32-17-9-7-16(8-10-17)28-24(31)23-18-4-2-3-5-21(18)34-25(23)29-22(30)14-33-20-11-6-15(13-27)12-19(20)26/h6-12H,2-5,14H2,1H3,(H,28,31)(H,29,30)
InChIKeySBVHOXOCRDAQDT-UHFFFAOYSA-N
XLogP5.43
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 8976306
2-(2-chloro-4-cyanophenoxy)-N-(4-methoxyphenyl)acetamide
CID 8975814
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7818567
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3766739
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16540646
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5084268
2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43034306
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2112491
2-(2-chloro-4-cyanophenoxy)-N-(2,5-dimethoxyphenyl)acetamide
CID 8975756
2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2251568
2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide
CID 3548413

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 16565826) is 2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NC(=O)COc3ccc(C#N)cc3Cl)sc3c2CCCC3)cc1.
What is the InChIKey of 2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SBVHOXOCRDAQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-32-17-9-7-16(8-10-17)28-24(31)23-18-4-2-3-5-21(18)34-25(23)29-22(30)14-33-20-11-6-15(13-27)12-19(20)26/h6-12H,2-5,14H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 495.99 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 16565826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).