N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C19H17N3O3S — CID 51115881

IUPACN-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCC1COc2ccccc2C1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C19H17N3O3S/c23-17(13-5-6-14-15(8-13)21-19(26)22-18(14)24)20-9-11-7-12-3-1-2-4-16(12)25-10-11/h1-6,8,11H,7,9-10H2,(H,20,23)(H2,21,22,24,26)
InChIKeyJTAQMVJKWIMXDV-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.57
Rot. Bonds3

About N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 51115881) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID51115881
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCC1COc2ccccc2C1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C19H17N3O3S/c23-17(13-5-6-14-15(8-13)21-19(26)22-18(14)24)20-9-11-7-12-3-1-2-4-16(12)25-10-11/h1-6,8,11H,7,9-10H2,(H,20,23)(H2,21,22,24,26)
InChIKeyJTAQMVJKWIMXDV-UHFFFAOYSA-N
XLogP2.57
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide
CID 72935726
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40918040
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 29478544
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide
CID 74242329
N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 72855713
4-oxo-N-[[(2R,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99814346
4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99814347
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide
CID 97284274
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-morpholin-4-ylbenzamide
CID 72860096
N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-methoxy-3-morpholin-4-ylbenzamide
CID 97277367
4-(difluoromethylsulfonyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide
CID 51212101
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-methoxy-4-prop-2-enoxybenzamide
CID 51278188

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 51115881) is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(NCC1COc2ccccc2C1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is JTAQMVJKWIMXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-17(13-5-6-14-15(8-13)21-19(26)22-18(14)24)20-9-11-7-12-3-1-2-4-16(12)25-10-11/h1-6,8,11H,7,9-10H2,(H,20,23)(H2,21,22,24,26).
What are the key properties of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 51115881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).