N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide

C21H21N3O2S — CID 25465262

IUPACN-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCSc1ccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIInChI=1S/C21H21N3O2S/c1-23(13-14-5-8-16(27-2)9-6-14)20(25)15-7-10-17-18(12-15)22-19-4-3-11-24(19)21(17)26/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyKSVMJPAGJXJPPC-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.34
Rot. Bonds4

About N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide

N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 25465262) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID25465262
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCSc1ccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIInChI=1S/C21H21N3O2S/c1-23(13-14-5-8-16(27-2)9-6-14)20(25)15-7-10-17-18(12-15)22-19-4-3-11-24(19)21(17)26/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyKSVMJPAGJXJPPC-UHFFFAOYSA-N
XLogP3.34
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide with MolForge

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Related Compounds

N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 34470728
N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9483197
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 30593668
N-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 25469327
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 24979902
N-benzyl-11-oxo-N-propan-2-yl-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551015
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-[2-(dimethylamino)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9480689
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55405675
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 33344564

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (CID 25465262) is N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is CSc1ccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1.
What is the InChIKey of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is KSVMJPAGJXJPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-23(13-14-5-8-16(27-2)9-6-14)20(25)15-7-10-17-18(12-15)22-19-4-3-11-24(19)21(17)26/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 25465262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).