2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one

C16H18N4OS — CID 136747967

IUPAC2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one
SMILESCN(C)[C@@H](CNc1nc2ccccc2c(=O)[nH]1)c1cccs1
InChIInChI=1S/C16H18N4OS/c1-20(2)13(14-8-5-9-22-14)10-17-16-18-12-7-4-3-6-11(12)15(21)19-16/h3-9,13H,10H2,1-2H3,(H2,17,18,19,21)/t13-/m0/s1
InChIKeyNVYYSDCFYORNCT-ZDUSSCGKSA-N
MW314.41 g/mol
LogP2.70
Rot. Bonds5

About 2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one

2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one (PubChem CID 136747967) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one
PubChem CID136747967
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one
SMILESCN(C)[C@@H](CNc1nc2ccccc2c(=O)[nH]1)c1cccs1
InChIInChI=1S/C16H18N4OS/c1-20(2)13(14-8-5-9-22-14)10-17-16-18-12-7-4-3-6-11(12)15(21)19-16/h3-9,13H,10H2,1-2H3,(H2,17,18,19,21)/t13-/m0/s1
InChIKeyNVYYSDCFYORNCT-ZDUSSCGKSA-N
XLogP2.70
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one with MolForge

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Related Compounds

N-methyl-N-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]thiophene-2-sulfonamide
CID 137265087
(1R)-N,N-dimethyl-N'-(2-methylquinolin-4-yl)-1-thiophen-2-ylethane-1,2-diamine
CID 97068033
N,N-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]acetamide
CID 137264056
2-(propylamino)-3H-quinazolin-4-one
CID 135439661
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94480375
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94480374
2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one
CID 137264078
2-[(1S)-1-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 135722505
2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one
CID 136748011
N-[(2R)-2-methoxy-2-thiophen-2-ylethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136818121
2-[2-(2-methylphenoxy)butylamino]-3H-quinazolin-4-one
CID 137269880
2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3H-quinazolin-4-one
CID 137258168

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one (CID 136747967) is 2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one is CN(C)[C@@H](CNc1nc2ccccc2c(=O)[nH]1)c1cccs1.
What is the InChIKey of 2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one?
The InChIKey is NVYYSDCFYORNCT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-20(2)13(14-8-5-9-22-14)10-17-16-18-12-7-4-3-6-11(12)15(21)19-16/h3-9,13H,10H2,1-2H3,(H2,17,18,19,21)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one?
2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one has a molecular weight of 314.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one is sourced from PubChem (CID 136747967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).