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

C19H16N4O4S — CID 167835046

IUPAC1-methyl-5-nitro-N-[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide
SMILESCn1c(C(=O)Nc2sc3c(c2C(=O)c2ccncc2)CCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O4S/c1-22-13(5-6-15(22)23(26)27)18(25)21-19-16(12-3-2-4-14(12)28-19)17(24)11-7-9-20-10-8-11/h5-10H,2-4H2,1H3,(H,21,25)
InChIKeyYFSSVFAEEMKVAQ-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.36
Rot. Bonds5

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

1-methyl-5-nitro-N-[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide (PubChem CID 167835046) 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-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-5-nitro-N-[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide
PubChem CID167835046
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name1-methyl-5-nitro-N-[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide
SMILESCn1c(C(=O)Nc2sc3c(c2C(=O)c2ccncc2)CCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O4S/c1-22-13(5-6-15(22)23(26)27)18(25)21-19-16(12-3-2-4-14(12)28-19)17(24)11-7-9-20-10-8-11/h5-10H,2-4H2,1H3,(H,21,25)
InChIKeyYFSSVFAEEMKVAQ-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-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide
CID 167764520
1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide
CID 154800440
methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate
CID 154795505
2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860334
N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
CID 17451681
N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 154798008
N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide
CID 2854375
N-[3-(methylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide
CID 7474996
3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 43417371
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3375238
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitro-N-[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-5-nitro-N-[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide (CID 167835046) is 1-methyl-5-nitro-N-[3-(pyridine-4-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-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-5-nitro-N-[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide is Cn1c(C(=O)Nc2sc3c(c2C(=O)c2ccncc2)CCC3)ccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-5-nitro-N-[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide?
The InChIKey is YFSSVFAEEMKVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-22-13(5-6-15(22)23(26)27)18(25)21-19-16(12-3-2-4-14(12)28-19)17(24)11-7-9-20-10-8-11/h5-10H,2-4H2,1H3,(H,21,25).
What are the key properties of 1-methyl-5-nitro-N-[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide?
1-methyl-5-nitro-N-[3-(pyridine-4-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-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 167835046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).