(2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide

C26H25N3O4S — CID 2575254

IUPAC(2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H25N3O4S/c1-18(24(31)27-19-12-14-21(15-13-19)33-20-8-3-2-4-9-20)34-26-28-23-11-6-5-10-22(23)25(32)29(26)16-7-17-30/h2-6,8-15,18,30H,7,16-17H2,1H3,(H,27,31)/t18-/m0/s1
InChIKeyMBHVITXYECSHEJ-SFHVURJKSA-N
MW475.57 g/mol
LogP4.69
Rot. Bonds9

About (2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide

(2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide (PubChem CID 2575254) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is (2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
PubChem CID2575254
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name(2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H25N3O4S/c1-18(24(31)27-19-12-14-21(15-13-19)33-20-8-3-2-4-9-20)34-26-28-23-11-6-5-10-22(23)25(32)29(26)16-7-17-30/h2-6,8-15,18,30H,7,16-17H2,1H3,(H,27,31)/t18-/m0/s1
InChIKeyMBHVITXYECSHEJ-SFHVURJKSA-N
XLogP4.69
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxyphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 18091972
(2R)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603417
(2S)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603418
(2S)-N-(3-fluoro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8577368
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
N-(4-methylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 16510466
(2S)-N-(4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8000199
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 42989782
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide
CID 9329570
N-(4-ethylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 16510449
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 18203456
N-(4-acetylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 42963659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide (CID 2575254) is (2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide is C[C@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?
The InChIKey is MBHVITXYECSHEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-18(24(31)27-19-12-14-21(15-13-19)33-20-8-3-2-4-9-20)34-26-28-23-11-6-5-10-22(23)25(32)29(26)16-7-17-30/h2-6,8-15,18,30H,7,16-17H2,1H3,(H,27,31)/t18-/m0/s1.
What are the key properties of (2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?
(2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide has a molecular weight of 475.57 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide is sourced from PubChem (CID 2575254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).