N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C21H26ClN3O3S — CID 3781162

IUPACN-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1c(NC(=O)CNCC(C)C)sc2c1CCC2
InChIInChI=1S/C21H26ClN3O3S/c1-12(2)10-23-11-18(26)25-21-19(14-5-4-6-17(14)29-21)20(27)24-15-9-13(22)7-8-16(15)28-3/h7-9,12,23H,4-6,10-11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyPDHUTNUESJOIBY-UHFFFAOYSA-N
MW435.98 g/mol
LogP4.34
Rot. Bonds8

About N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 3781162) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID3781162
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1c(NC(=O)CNCC(C)C)sc2c1CCC2
InChIInChI=1S/C21H26ClN3O3S/c1-12(2)10-23-11-18(26)25-21-19(14-5-4-6-17(14)29-21)20(27)24-15-9-13(22)7-8-16(15)28-3/h7-9,12,23H,4-6,10-11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyPDHUTNUESJOIBY-UHFFFAOYSA-N
XLogP4.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 991401
N-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5171775
ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 991386
2-[(5-chloro-2-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1239727
4-[[3-[(2-methoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-4-oxobutanoic acid
CID 3131593
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282917
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 3949374
propan-2-yl 2-[(5-chloro-2-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3566052
methyl 2-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9101900
N-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1319170
N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2254537
N-(2-methoxyphenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3712293

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 3781162) is N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)CNCC(C)C)sc2c1CCC2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is PDHUTNUESJOIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-12(2)10-23-11-18(26)25-21-19(14-5-4-6-17(14)29-21)20(27)24-15-9-13(22)7-8-16(15)28-3/h7-9,12,23H,4-6,10-11H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 435.98 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3781162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).