N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C16H15N3O3S — CID 95153025

IUPACN-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)o1
InChIInChI=1S/C16H15N3O3S/c1-8-3-6-13(22-8)9(2)17-14(20)10-4-5-11-12(7-10)18-16(23)19-15(11)21/h3-7,9H,1-2H3,(H,17,20)(H2,18,19,21,23)/t9-/m0/s1
InChIKeyXJUNZPHRIUBSDF-VIFPVBQESA-N
MW329.38 g/mol
LogP2.98
Rot. Bonds3

About N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 95153025) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID95153025
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)o1
InChIInChI=1S/C16H15N3O3S/c1-8-3-6-13(22-8)9(2)17-14(20)10-4-5-11-12(7-10)18-16(23)19-15(11)21/h3-7,9H,1-2H3,(H,17,20)(H2,18,19,21,23)/t9-/m0/s1
InChIKeyXJUNZPHRIUBSDF-VIFPVBQESA-N
XLogP2.98
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51115908
N-[(2S)-1-cyanopropan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95049823
N-[1-(5-methylfuran-2-yl)ethyl]-1H-indole-6-carboxamide
CID 47190593
N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46427144
4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99793491
4-hydroxy-3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]benzamide
CID 103951699
4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide
CID 51127070
3-fluoro-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]benzamide
CID 51232444
3-amino-N-[1-(5-methylfuran-2-yl)ethyl]benzamide
CID 43703392
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-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95160496

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 95153025) is N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cc1ccc([C@H](C)NC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)o1.
What is the InChIKey of N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is XJUNZPHRIUBSDF-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-8-3-6-13(22-8)9(2)17-14(20)10-4-5-11-12(7-10)18-16(23)19-15(11)21/h3-7,9H,1-2H3,(H,17,20)(H2,18,19,21,23)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 95153025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).