2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H17N3O4S — CID 3383817

IUPAC2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C18H17N3O4S/c19-17(23)16-13-3-1-2-4-14(13)26-18(16)20-15(22)10-7-11-5-8-12(9-6-11)21(24)25/h5-10H,1-4H2,(H2,19,23)(H,20,22)
InChIKeyLNRQKWRBUFOUKD-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.29
Rot. Bonds5

About 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3383817) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3383817
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C18H17N3O4S/c19-17(23)16-13-3-1-2-4-14(13)26-18(16)20-15(22)10-7-11-5-8-12(9-6-11)21(24)25/h5-10H,1-4H2,(H2,19,23)(H,20,22)
InChIKeyLNRQKWRBUFOUKD-UHFFFAOYSA-N
XLogP3.29
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2885918
2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6279358
2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1326294
2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1290964
2-(3-phenylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 953842
propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1008170
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1219786
(6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1008017
2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17176198
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107587
methyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107588

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3383817) is 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2.
What is the InChIKey of 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LNRQKWRBUFOUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c19-17(23)16-13-3-1-2-4-14(13)26-18(16)20-15(22)10-7-11-5-8-12(9-6-11)21(24)25/h5-10H,1-4H2,(H2,19,23)(H,20,22).
What are the key properties of 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3383817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).