2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H21ClN2O3S — CID 2107890

IUPAC2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C19H21ClN2O3S/c1-19(2,25-12-9-7-11(20)8-10-12)18(24)22-17-15(16(21)23)13-5-3-4-6-14(13)26-17/h7-10H,3-6H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyLYJIJWJFQOUXOP-UHFFFAOYSA-N
MW392.91 g/mol
LogP4.18
Rot. Bonds5

About 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2107890) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2107890
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C19H21ClN2O3S/c1-19(2,25-12-9-7-11(20)8-10-12)18(24)22-17-15(16(21)23)13-5-3-4-6-14(13)26-17/h7-10H,3-6H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyLYJIJWJFQOUXOP-UHFFFAOYSA-N
XLogP4.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-(4-chlorophenoxy)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpropanamide
CID 17102705
2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 114327564
2-[[2-(4-chlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083003
methyl N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamate
CID 2932152
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1219786
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-chlorophenyl)furan-2-carboxamide
CID 1325870
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 103018181
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(4-chlorophenyl)furan-2-carboxamide
CID 4503991
2-[(5-chloro-2-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1239727
2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17093222
2-[(2,3,6-trichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171118

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2107890) is 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LYJIJWJFQOUXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-19(2,25-12-9-7-11(20)8-10-12)18(24)22-17-15(16(21)23)13-5-3-4-6-14(13)26-17/h7-10H,3-6H2,1-2H3,(H2,21,23)(H,22,24).
What are the key properties of 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 392.91 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2107890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).