2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide

C20H19N7O6S2 — CID 67365845

IUPAC2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide
SMILESCC(=O)Nc1sccc1C(=O)NC(N)=O.NC(=O)NC(=O)c1ccsc1NC(=O)c1ccncc1
InChIInChI=1S/C12H10N4O3S.C8H9N3O3S/c13-12(19)16-10(18)8-3-6-20-11(8)15-9(17)7-1-4-14-5-2-7;1-4(12)10-7-5(2-3-15-7)6(13)11-8(9)14/h1-6H,(H,15,17)(H3,13,16,18,19);2-3H,1H3,(H,10,12)(H3,9,11,13,14)
InChIKeyJCGZJMKDCBLWHQ-UHFFFAOYSA-N
MW517.55 g/mol
LogP1.72
Rot. Bonds5

About 2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide

2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide (PubChem CID 67365845) has the molecular formula C20H19N7O6S2 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide
PubChem CID67365845
Molecular FormulaC20H19N7O6S2
Molecular Weight517.55 g/mol
Exact Mass517.08
IUPAC Name2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide
SMILESCC(=O)Nc1sccc1C(=O)NC(N)=O.NC(=O)NC(=O)c1ccsc1NC(=O)c1ccncc1
InChIInChI=1S/C12H10N4O3S.C8H9N3O3S/c13-12(19)16-10(18)8-3-6-20-11(8)15-9(17)7-1-4-14-5-2-7;1-4(12)10-7-5(2-3-15-7)6(13)11-8(9)14/h1-6H,(H,15,17)(H3,13,16,18,19);2-3H,1H3,(H,10,12)(H3,9,11,13,14)
InChIKeyJCGZJMKDCBLWHQ-UHFFFAOYSA-N
XLogP1.72
TPSA215.47 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 51.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl N-[2-(pyrimidine-5-carbonylamino)thiophene-3-carbonyl]carbamate
CID 121464823
2-acetamido-N-phenylthiophene-3-carboxamide
CID 901593
trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27518356
ethyl N-[2-[(4-fluorobenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 7167124
[4-[(3-carbamoylthiophen-2-yl)carbamoyl]phenyl]methyl acetate
CID 7996489
propan-2-yl N-[4-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-2-pyridinyl]carbamate
CID 86582902
2-[(4-fluorobenzoyl)amino]-N-methylthiophene-3-carboxamide
CID 3356370
2-benzamidothiophene-3-carboxylic acid
CID 16639461
methanol;N-pyridin-4-ylpyridine-4-carboxamide
CID 158472241
methyl 4-[[3-(methylcarbamoyl)thiophen-2-yl]carbamoyl]benzoate
CID 7167229
2-[(3-acetamidobenzoyl)amino]thiophene-3-carboxylic acid
CID 43171537
2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
CID 102921362

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide (CID 67365845) is 2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide is CC(=O)Nc1sccc1C(=O)NC(N)=O.NC(=O)NC(=O)c1ccsc1NC(=O)c1ccncc1.
What is the InChIKey of 2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide?
The InChIKey is JCGZJMKDCBLWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S.C8H9N3O3S/c13-12(19)16-10(18)8-3-6-20-11(8)15-9(17)7-1-4-14-5-2-7;1-4(12)10-7-5(2-3-15-7)6(13)11-8(9)14/h1-6H,(H,15,17)(H3,13,16,18,19);2-3H,1H3,(H,10,12)(H3,9,11,13,14).
What are the key properties of 2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide?
2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide has a molecular weight of 517.55 g/mol, XLogP of 1.72, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 67365845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).