N-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide

C17H17N3O3S — CID 866375

IUPACN-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
SMILESO=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccco1
InChIInChI=1S/C17H17N3O3S/c21-15(18-11-12-5-4-10-23-12)8-3-9-20-16(22)13-6-1-2-7-14(13)19-17(20)24/h1-2,4-7,10H,3,8-9,11H2,(H,18,21)(H,19,24)
InChIKeyLOBLIRJGEHWKHR-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.75
Rot. Bonds6

About N-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide

N-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide (PubChem CID 866375) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
PubChem CID866375
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
SMILESO=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccco1
InChIInChI=1S/C17H17N3O3S/c21-15(18-11-12-5-4-10-23-12)8-3-9-20-16(22)13-6-1-2-7-14(13)19-17(20)24/h1-2,4-7,10H,3,8-9,11H2,(H,18,21)(H,19,24)
InChIKeyLOBLIRJGEHWKHR-UHFFFAOYSA-N
XLogP2.75
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(Furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 694026
5-(2-Furylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 3546592
1-(4-Acetylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 863535
N-[4-[[5-[3-(furan-2-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]phenyl]acetamide
CID 661788
3-(2-Furanylmethyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 2928530
2-amino-N-(furan-2-ylmethyl)benzamide
CID 841269
3-[1-{2-[(2-cyclohex-1-en-1-ylethyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-(2-furylmethyl)propanamide
CID 3242228
N-[2-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 829463
N-(2-furylmethyl)-N'-[4-(4-morpholinylcarbonyl)phenyl]thiourea
CID 970217
1-(3-Acetylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 970276
4-{[(Furan-2-ylmethyl)carbamothioyl]amino}benzamide
CID 971328
N~1~-(2-Furylmethyl)-2-[(4-methoxybenzoyl)amino]benzamide
CID 2265927

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide (CID 866375) is N-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide is O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The InChIKey is LOBLIRJGEHWKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-15(18-11-12-5-4-10-23-12)8-3-9-20-16(22)13-6-1-2-7-14(13)19-17(20)24/h1-2,4-7,10H,3,8-9,11H2,(H,18,21)(H,19,24).
What are the key properties of N-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
N-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide has a molecular weight of 343.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide is sourced from PubChem (CID 866375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).