4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide

C17H16N4O3S — CID 135629197

IUPAC4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide
SMILESO=C(NCCCNC(=O)c1cccs1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H16N4O3S/c22-15-11-5-1-2-6-12(11)20-14(21-15)17(24)19-9-4-8-18-16(23)13-7-3-10-25-13/h1-3,5-7,10H,4,8-9H2,(H,18,23)(H,19,24)(H,20,21,22)
InChIKeyPRAFSMSDQWCMCB-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.53
Rot. Bonds6

About 4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide

4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide (PubChem CID 135629197) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide
PubChem CID135629197
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide
SMILESO=C(NCCCNC(=O)c1cccs1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H16N4O3S/c22-15-11-5-1-2-6-12(11)20-14(21-15)17(24)19-9-4-8-18-16(23)13-7-3-10-25-13/h1-3,5-7,10H,4,8-9H2,(H,18,23)(H,19,24)(H,20,21,22)
InChIKeyPRAFSMSDQWCMCB-UHFFFAOYSA-N
XLogP1.53
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[benzyl(thiophene-2-carbonyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135629311
N-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135658213
N-(2-aminoethyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 135629189
N-[3-(benzenesulfonamido)propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135629285
4-oxo-N-[3-(pyridine-3-carbonylamino)propyl]-3H-quinazoline-2-carboxamide
CID 135629201
N-[(2R)-2-methoxy-2-thiophen-2-ylethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136818121
N-[2-[(2,2-diphenylacetyl)amino]ethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135658789
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide
CID 20819526
N-(3-imidazol-1-ylpropyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 135654270
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 135797197
N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135658274
4-oxo-N-(pyridin-2-ylmethyl)-3H-quinazoline-2-carboxamide
CID 135654390

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide?
The IUPAC name of 4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide (CID 135629197) is 4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide.
What is the SMILES notation for 4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide?
The canonical SMILES for 4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide is O=C(NCCCNC(=O)c1cccs1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide?
The InChIKey is PRAFSMSDQWCMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c22-15-11-5-1-2-6-12(11)20-14(21-15)17(24)19-9-4-8-18-16(23)13-7-3-10-25-13/h1-3,5-7,10H,4,8-9H2,(H,18,23)(H,19,24)(H,20,21,22).
What are the key properties of 4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide?
4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide has a molecular weight of 356.41 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135629197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).