(2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone

C17H15ClN2O3S — CID 19787175

IUPAC(2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone
SMILESO=C(c1ccccc1Cl)c1c(N/C=C/[N+](=O)[O-])sc2c1CCCC2
InChIInChI=1S/C17H15ClN2O3S/c18-13-7-3-1-5-11(13)16(21)15-12-6-2-4-8-14(12)24-17(15)19-9-10-20(22)23/h1,3,5,7,9-10,19H,2,4,6,8H2/b10-9+
InChIKeyVBJYRJOWWQXMSX-MDZDMXLPSA-N
MW362.84 g/mol
LogP4.67
Rot. Bonds5

About (2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone

(2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone (PubChem CID 19787175) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone
PubChem CID19787175
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name(2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone
SMILESO=C(c1ccccc1Cl)c1c(N/C=C/[N+](=O)[O-])sc2c1CCCC2
InChIInChI=1S/C17H15ClN2O3S/c18-13-7-3-1-5-11(13)16(21)15-12-6-2-4-8-14(12)24-17(15)19-9-10-20(22)23/h1,3,5,7,9-10,19H,2,4,6,8H2/b10-9+
InChIKeyVBJYRJOWWQXMSX-MDZDMXLPSA-N
XLogP4.67
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
2-[(2-chlorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1002852
2-[(2-chlorobenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1366994
propan-2-yl 2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219242
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775686
2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219265
N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2276408
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1001248
2-[(2-methyl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4190072
2-amino-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 131853705
2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146542

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone (CID 19787175) is (2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone is O=C(c1ccccc1Cl)c1c(N/C=C/[N+](=O)[O-])sc2c1CCCC2.
What is the InChIKey of (2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone?
The InChIKey is VBJYRJOWWQXMSX-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c18-13-7-3-1-5-11(13)16(21)15-12-6-2-4-8-14(12)24-17(15)19-9-10-20(22)23/h1,3,5,7,9-10,19H,2,4,6,8H2/b10-9+.
What are the key properties of (2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone?
(2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone has a molecular weight of 362.84 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 19787175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).