N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide

C20H18Cl2N4O3S — CID 42980480

IUPACN-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
SMILESCC(C)C(Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(Cl)cc1)C(=O)NC(N)=O
InChIInChI=1S/C20H18Cl2N4O3S/c1-10(2)16(17(27)25-19(23)29)30-20-24-15-9-12(22)5-8-14(15)18(28)26(20)13-6-3-11(21)4-7-13/h3-10,16H,1-2H3,(H3,23,25,27,29)
InChIKeySIHRUYBFNJLMBF-UHFFFAOYSA-N
MW465.36 g/mol
LogP4.00
Rot. Bonds5

About N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide

N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide (PubChem CID 42980480) has the molecular formula C20H18Cl2N4O3S and a molecular weight of 465.36 g/mol. Its IUPAC name is N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
PubChem CID42980480
Molecular FormulaC20H18Cl2N4O3S
Molecular Weight465.36 g/mol
Exact Mass464.05
IUPAC NameN-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
SMILESCC(C)C(Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(Cl)cc1)C(=O)NC(N)=O
InChIInChI=1S/C20H18Cl2N4O3S/c1-10(2)16(17(27)25-19(23)29)30-20-24-15-9-12(22)5-8-14(15)18(28)26(20)13-6-3-11(21)4-7-13/h3-10,16H,1-2H3,(H3,23,25,27,29)
InChIKeySIHRUYBFNJLMBF-UHFFFAOYSA-N
XLogP4.00
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 41133809
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 2648054
3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 24587625
N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16541387
(2R)-N-carbamoyl-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 7691698
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2669698
(2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 25486842
(2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 7438596
2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 3409635
(2R)-N-carbamoyl-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-3-methylbutanamide
CID 7691781
N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42978093
7-chloro-3-(4-chlorophenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 3500107

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
The IUPAC name of N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide (CID 42980480) is N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide.
What is the SMILES notation for N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
The canonical SMILES for N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide is CC(C)C(Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(Cl)cc1)C(=O)NC(N)=O.
What is the InChIKey of N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
The InChIKey is SIHRUYBFNJLMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O3S/c1-10(2)16(17(27)25-19(23)29)30-20-24-15-9-12(22)5-8-14(15)18(28)26(20)13-6-3-11(21)4-7-13/h3-10,16H,1-2H3,(H3,23,25,27,29).
What are the key properties of N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide has a molecular weight of 465.36 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide is sourced from PubChem (CID 42980480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).