1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid

C14H10N2O4S — CID 63738088

IUPAC1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1Cc1csc2ccccc12
InChIInChI=1S/C14H10N2O4S/c17-14(18)12-5-10(16(19)20)7-15(12)6-9-8-21-13-4-2-1-3-11(9)13/h1-5,7-8H,6H2,(H,17,18)
InChIKeyFUPLLCFCLMFSTD-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.36
Rot. Bonds4

About 1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid

1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid (PubChem CID 63738088) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid
PubChem CID63738088
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1Cc1csc2ccccc12
InChIInChI=1S/C14H10N2O4S/c17-14(18)12-5-10(16(19)20)7-15(12)6-9-8-21-13-4-2-1-3-11(9)13/h1-5,7-8H,6H2,(H,17,18)
InChIKeyFUPLLCFCLMFSTD-UHFFFAOYSA-N
XLogP3.36
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.36
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

1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid
CID 79114183
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61481801
1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61292950
1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 107118631
1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61293133
1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
CID 11744470
1-[(2-methoxy-5-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 62160472
1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid
CID 63737907
4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid
CID 61294053
3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid
CID 65172636
1-(1-benzothiophen-3-ylmethyl)-5-bromo-3-methylpyridin-2-one
CID 83133050
1-(1-benzothiophen-3-ylmethyl)pyridin-2-one
CID 116618456

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid (CID 63738088) is 1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cn1Cc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid?
The InChIKey is FUPLLCFCLMFSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c17-14(18)12-5-10(16(19)20)7-15(12)6-9-8-21-13-4-2-1-3-11(9)13/h1-5,7-8H,6H2,(H,17,18).
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid?
1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 63738088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).