[2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate

C16H16ClNO4S2 — CID 10110646

IUPAC[2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCc2c(sc(N)c2C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H16ClNO4S2/c1-24(20,21)22-11-6-7-12-13(8-11)23-16(18)14(12)15(19)9-2-4-10(17)5-3-9/h2-5,11H,6-8,18H2,1H3
InChIKeySZGLHSXCKPBUQC-UHFFFAOYSA-N
MW385.89 g/mol
LogP3.05
Rot. Bonds4

About [2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate

[2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate (PubChem CID 10110646) has the molecular formula C16H16ClNO4S2 and a molecular weight of 385.89 g/mol. Its IUPAC name is [2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate.

Molecular Properties

Compound Name[2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate
PubChem CID10110646
Molecular FormulaC16H16ClNO4S2
Molecular Weight385.89 g/mol
Exact Mass385.02
IUPAC Name[2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCc2c(sc(N)c2C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H16ClNO4S2/c1-24(20,21)22-11-6-7-12-13(8-11)23-16(18)14(12)15(19)9-2-4-10(17)5-3-9/h2-5,11H,6-8,18H2,1H3
InChIKeySZGLHSXCKPBUQC-UHFFFAOYSA-N
XLogP3.05
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-[2-amino-3-(4-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 178016521
ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate
CID 18182175
(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-methylphenyl)methanone
CID 860207
(2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone
CID 7194853
[2-amino-6-(2-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone
CID 18351235
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
methyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2756506
2-amino-N-(4-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17379210
(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone
CID 4868422
2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 64755868
(2-amino-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)-(4-methylphenyl)methanone
CID 178016497
(6R)-2-[(4-chlorobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40571708

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate?
The IUPAC name of [2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate (CID 10110646) is [2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate.
What is the SMILES notation for [2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate?
The canonical SMILES for [2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate is CS(=O)(=O)OC1CCc2c(sc(N)c2C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of [2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate?
The InChIKey is SZGLHSXCKPBUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S2/c1-24(20,21)22-11-6-7-12-13(8-11)23-16(18)14(12)15(19)9-2-4-10(17)5-3-9/h2-5,11H,6-8,18H2,1H3.
What are the key properties of [2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate?
[2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate has a molecular weight of 385.89 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate is sourced from PubChem (CID 10110646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).