3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide

C20H13ClN4O3S — CID 1420431

IUPAC3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H13ClN4O3S/c21-18-16-5-1-2-6-17(16)29-19(18)20(26)23-22-12-15-4-3-11-24(15)13-7-9-14(10-8-13)25(27)28/h1-12H,(H,23,26)
InChIKeyMSXQMOXLKHESCY-UHFFFAOYSA-N
MW424.87 g/mol
LogP5.02
Rot. Bonds5

About 3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 1420431) has the molecular formula C20H13ClN4O3S and a molecular weight of 424.87 g/mol. Its IUPAC name is 3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID1420431
Molecular FormulaC20H13ClN4O3S
Molecular Weight424.87 g/mol
Exact Mass424.04
IUPAC Name3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H13ClN4O3S/c21-18-16-5-1-2-6-17(16)29-19(18)20(26)23-22-12-15-4-3-11-24(15)13-7-9-14(10-8-13)25(27)28/h1-12H,(H,23,26)
InChIKeyMSXQMOXLKHESCY-UHFFFAOYSA-N
XLogP5.02
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.87
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_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

3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4319097
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 135644233
3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135822128
3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 5452566
3-chloro-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018383
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4134979
2-(2-nitrophenyl)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 4244555
3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 6111109
[3-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3694918
N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4052348
3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 136689728
3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 899677

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide (CID 1420431) is 3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide is O=C(NN=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is MSXQMOXLKHESCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O3S/c21-18-16-5-1-2-6-17(16)29-19(18)20(26)23-22-12-15-4-3-11-24(15)13-7-9-14(10-8-13)25(27)28/h1-12H,(H,23,26).
What are the key properties of 3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 424.87 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1420431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).