N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide

C31H32ClN3O3S — CID 2471501

IUPACN-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide
SMILESCC[C@@H](C)c1ccc(-n2c(SCC(=O)c3ccc(NC(=O)CC(C)C)cc3)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C31H32ClN3O3S/c1-5-20(4)21-8-13-25(14-9-21)35-30(38)26-15-10-23(32)17-27(26)34-31(35)39-18-28(36)22-6-11-24(12-7-22)33-29(37)16-19(2)3/h6-15,17,19-20H,5,16,18H2,1-4H3,(H,33,37)/t20-/m1/s1
InChIKeyXFLHLGZQPAPMIC-HXUWFJFHSA-N
MW562.14 g/mol
LogP7.51
Rot. Bonds10

About N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide

N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide (PubChem CID 2471501) has the molecular formula C31H32ClN3O3S and a molecular weight of 562.14 g/mol. Its IUPAC name is N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide
PubChem CID2471501
Molecular FormulaC31H32ClN3O3S
Molecular Weight562.14 g/mol
Exact Mass561.19
IUPAC NameN-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide
SMILESCC[C@@H](C)c1ccc(-n2c(SCC(=O)c3ccc(NC(=O)CC(C)C)cc3)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C31H32ClN3O3S/c1-5-20(4)21-8-13-25(14-9-21)35-30(38)26-15-10-23(32)17-27(26)34-31(35)39-18-28(36)22-6-11-24(12-7-22)33-29(37)16-19(2)3/h6-15,17,19-20H,5,16,18H2,1-4H3,(H,33,37)/t20-/m1/s1
InChIKeyXFLHLGZQPAPMIC-HXUWFJFHSA-N
XLogP7.51
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.14
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide with MolForge

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Related Compounds

3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 24587625
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2669698
N-(4-acetamidophenyl)-2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2084367
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 2648054
N-(4-chlorophenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23938230
2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 3409635
(2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7908293
6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24577752
2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 42975295
7-chloro-3-(4-chlorophenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 3500107
2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 24684520
2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 5199700

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide (CID 2471501) is N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide is CC[C@@H](C)c1ccc(-n2c(SCC(=O)c3ccc(NC(=O)CC(C)C)cc3)nc3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide?
The InChIKey is XFLHLGZQPAPMIC-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H32ClN3O3S/c1-5-20(4)21-8-13-25(14-9-21)35-30(38)26-15-10-23(32)17-27(26)34-31(35)39-18-28(36)22-6-11-24(12-7-22)33-29(37)16-19(2)3/h6-15,17,19-20H,5,16,18H2,1-4H3,(H,33,37)/t20-/m1/s1.
What are the key properties of N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide?
N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide has a molecular weight of 562.14 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 2471501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).