3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide

C19H19N5O2S — CID 30268622

IUPAC3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(N4CCCC4)nc3)ccc2c1=O
InChIInChI=1S/C19H19N5O2S/c1-23-18(26)14-6-4-12(10-15(14)22-19(23)27)17(25)21-13-5-7-16(20-11-13)24-8-2-3-9-24/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,25)(H,22,27)
InChIKeyWTFMVHYQGUKKDB-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.84
Rot. Bonds3

About 3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 30268622) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID30268622
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(N4CCCC4)nc3)ccc2c1=O
InChIInChI=1S/C19H19N5O2S/c1-23-18(26)14-6-4-12(10-15(14)22-19(23)27)17(25)21-13-5-7-16(20-11-13)24-8-2-3-9-24/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,25)(H,22,27)
InChIKeyWTFMVHYQGUKKDB-UHFFFAOYSA-N
XLogP2.84
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38529623
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60510941
N-[6-(azepan-1-yl)-3-pyridinyl]-4-fluorobenzamide
CID 113015884
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
N-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-benzotriazole-5-carboxamide
CID 30267342
N-(6-piperidin-1-yl-3-pyridinyl)-2H-benzotriazole-5-carboxamide
CID 18144011
N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55480951
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-6-carboxamide
CID 136543255
4-amino-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 43704451
3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55982254
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 113015890

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 30268622) is 3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cn1c(=S)[nH]c2cc(C(=O)Nc3ccc(N4CCCC4)nc3)ccc2c1=O.
What is the InChIKey of 3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is WTFMVHYQGUKKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-23-18(26)14-6-4-12(10-15(14)22-19(23)27)17(25)21-13-5-7-16(20-11-13)24-8-2-3-9-24/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,25)(H,22,27).
What are the key properties of 3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 30268622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).