1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide

C19H16N4O4S — CID 167764520

IUPAC1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide
SMILESCn1c(C(=O)Nc2sc3c(c2C(=O)c2cccnc2)CCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O4S/c1-22-13(7-8-15(22)23(26)27)18(25)21-19-16(12-5-2-6-14(12)28-19)17(24)11-4-3-9-20-10-11/h3-4,7-10H,2,5-6H2,1H3,(H,21,25)
InChIKeyMGOZXXYRIXYFHI-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.36
Rot. Bonds5

About 1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide

1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide (PubChem CID 167764520) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide
PubChem CID167764520
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide
SMILESCn1c(C(=O)Nc2sc3c(c2C(=O)c2cccnc2)CCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O4S/c1-22-13(7-8-15(22)23(26)27)18(25)21-19-16(12-5-2-6-14(12)28-19)17(24)11-4-3-9-20-10-11/h3-4,7-10H,2,5-6H2,1H3,(H,21,25)
InChIKeyMGOZXXYRIXYFHI-UHFFFAOYSA-N
XLogP3.36
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-methyl-5-nitro-N-[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide
CID 167835046
1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide
CID 154800440
N-[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 17172854
N-[3-(piperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 119402303
N-[3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 60575647
2-acetamido-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23988053
3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 119351514
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone
CID 66603691
N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 166190614
2-[(4-chloro-3-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1297726
N-[3-[(4-carbamoyl-3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 56585362
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23888091

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide (CID 167764520) is 1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide is Cn1c(C(=O)Nc2sc3c(c2C(=O)c2cccnc2)CCC3)ccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide?
The InChIKey is MGOZXXYRIXYFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-22-13(7-8-15(22)23(26)27)18(25)21-19-16(12-5-2-6-14(12)28-19)17(24)11-4-3-9-20-10-11/h3-4,7-10H,2,5-6H2,1H3,(H,21,25).
What are the key properties of 1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide?
1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 167764520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).