5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid

C16H15N3O5S — CID 122110956

IUPAC5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)s1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5S/c20-15(17-8-11-4-6-14(25-11)16(21)22)9-1-5-12(18-10-2-3-10)13(7-9)19(23)24/h1,4-7,10,18H,2-3,8H2,(H,17,20)(H,21,22)
InChIKeyNAUWWNIUMWIGIM-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.86
Rot. Bonds7

About 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110956) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110956
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)s1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5S/c20-15(17-8-11-4-6-14(25-11)16(21)22)9-1-5-12(18-10-2-3-10)13(7-9)19(23)24/h1,4-7,10,18H,2-3,8H2,(H,17,20)(H,21,22)
InChIKeyNAUWWNIUMWIGIM-UHFFFAOYSA-N
XLogP2.86
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51332433
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
4-(cyclopropylamino)-N-(1-cyclopropylpiperidin-4-yl)-3-nitrobenzamide
CID 26131147
4-(cyclopropylamino)-N-[(1-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111485738
N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 119995566
N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 27032497
4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534894

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid (CID 122110956) is 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid is O=C(NCc1ccc(C(=O)O)s1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is NAUWWNIUMWIGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c20-15(17-8-11-4-6-14(25-11)16(21)22)9-1-5-12(18-10-2-3-10)13(7-9)19(23)24/h1,4-7,10,18H,2-3,8H2,(H,17,20)(H,21,22).
What are the key properties of 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 361.38 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).