N-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide

C20H18ClN3O4S — CID 5069161

IUPACN-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
SMILESO=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccccc1Cl
InChIInChI=1S/C20H18ClN3O4S/c21-14-5-2-1-4-12(14)10-22-18(25)6-3-7-24-19(26)13-8-16-17(28-11-27-16)9-15(13)23-20(24)29/h1-2,4-5,8-9H,3,6-7,10-11H2,(H,22,25)(H,23,29)
InChIKeyQDAZFIGBUHDKGY-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.54
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide

N-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide (PubChem CID 5069161) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
PubChem CID5069161
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC NameN-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
SMILESO=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccccc1Cl
InChIInChI=1S/C20H18ClN3O4S/c21-14-5-2-1-4-12(14)10-22-18(25)6-3-7-24-19(26)13-8-16-17(28-11-27-16)9-15(13)23-20(24)29/h1-2,4-5,8-9H,3,6-7,10-11H2,(H,22,25)(H,23,29)
InChIKeyQDAZFIGBUHDKGY-UHFFFAOYSA-N
XLogP3.54
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.54
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

1,2-Dihydro-2-(3,4-(methylenedioxy)-phenyl)-4(3H)-quinazolinone
CID 650393
N-[(1,3-dioxaindan-5-yl)methyl]-4-(1-{[(3-chlorophenyl)carbamoyl]methyl}-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)butanamide
CID 15989369
3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176027
3-[1-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-(tetrahydrofuran-2-ylmethyl)propanamide
CID 16193993
3-(1,3-benzodioxol-5-ylmethyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 866361
3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3242044
7-{4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl}-6-thioxo-6,7-dihydro[1,3]dioxolo[4,5-g]quinazolin-8(5H)-one
CID 3244875
N-[(3-Chlorophenyl)methyl]-3-{8-oxo-6-sulfanylidene-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-G]quinazolin-7-YL}propanamide
CID 3574259
N-[2-(2-chlorophenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 3574265
3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
CID 4322106
2-{3-[(2H-1,3-Benzodioxol-5-YL)methyl]-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-YL}-N-(3-chlorophenyl)acetamide
CID 15989328
2-{3-[(2-Chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-YL}-N-(3,5-dimethoxyphenyl)acetamide
CID 15989677

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide (CID 5069161) is N-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide is O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
The InChIKey is QDAZFIGBUHDKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c21-14-5-2-1-4-12(14)10-22-18(25)6-3-7-24-19(26)13-8-16-17(28-11-27-16)9-15(13)23-20(24)29/h1-2,4-5,8-9H,3,6-7,10-11H2,(H,22,25)(H,23,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
N-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide has a molecular weight of 431.90 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide is sourced from PubChem (CID 5069161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).