(2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

C25H31ClN4O2S — CID 27454820

IUPAC(2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCCN(CC)CCCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)nc2ccccc2c1=O
InChIInChI=1S/C25H31ClN4O2S/c1-5-29(6-2)15-10-16-30-24(32)19-11-7-8-13-22(19)28-25(30)33-18(4)23(31)27-21-14-9-12-20(26)17(21)3/h7-9,11-14,18H,5-6,10,15-16H2,1-4H3,(H,27,31)/t18-/m1/s1
InChIKeyWNYPMSYIQXMPPT-GOSISDBHSA-N
MW487.07 g/mol
LogP5.21
Rot. Bonds10

About (2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 27454820) has the molecular formula C25H31ClN4O2S and a molecular weight of 487.07 g/mol. Its IUPAC name is (2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID27454820
Molecular FormulaC25H31ClN4O2S
Molecular Weight487.07 g/mol
Exact Mass486.19
IUPAC Name(2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCCN(CC)CCCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)nc2ccccc2c1=O
InChIInChI=1S/C25H31ClN4O2S/c1-5-29(6-2)15-10-16-30-24(32)19-11-7-8-13-22(19)28-25(30)33-18(4)23(31)27-21-14-9-12-20(26)17(21)3/h7-9,11-14,18H,5-6,10,15-16H2,1-4H3,(H,27,31)/t18-/m1/s1
InChIKeyWNYPMSYIQXMPPT-GOSISDBHSA-N
XLogP5.21
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.07
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
CID 9375533
N-(2,3-dichlorophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 16535583
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46618063
(2R)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603417
N-(3-chloro-2-methylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 46630033
(2S)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603418
(2R)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 9375491
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 18203456
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide
CID 9329578
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 46618069
(2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329785

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 27454820) is (2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is CCN(CC)CCCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)nc2ccccc2c1=O.
What is the InChIKey of (2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is WNYPMSYIQXMPPT-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31ClN4O2S/c1-5-29(6-2)15-10-16-30-24(32)19-11-7-8-13-22(19)28-25(30)33-18(4)23(31)27-21-14-9-12-20(26)17(21)3/h7-9,11-14,18H,5-6,10,15-16H2,1-4H3,(H,27,31)/t18-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 487.07 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 27454820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).