(2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

C21H21ClN4O5S — CID 2081616

IUPAC(2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C21H21ClN4O5S/c1-12(11-31-3)25-20(28)15-6-4-5-7-17(15)24-21(25)32-13(2)19(27)23-18-10-14(26(29)30)8-9-16(18)22/h4-10,12-13H,11H2,1-3H3,(H,23,27)/t12-,13+/m1/s1
InChIKeyCFAWBFPDKNUHFH-OLZOCXBDSA-N
MW476.94 g/mol
LogP4.28
Rot. Bonds8

About (2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 2081616) has the molecular formula C21H21ClN4O5S and a molecular weight of 476.94 g/mol. Its IUPAC name is (2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID2081616
Molecular FormulaC21H21ClN4O5S
Molecular Weight476.94 g/mol
Exact Mass476.09
IUPAC Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C21H21ClN4O5S/c1-12(11-31-3)25-20(28)15-6-4-5-7-17(15)24-21(25)32-13(2)19(27)23-18-10-14(26(29)30)8-9-16(18)22/h4-10,12-13H,11H2,1-3H3,(H,23,27)/t12-,13+/m1/s1
InChIKeyCFAWBFPDKNUHFH-OLZOCXBDSA-N
XLogP4.28
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2430515
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4782041
(2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 31228875
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 40811053
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2521505
N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46787480
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide
CID 2529412
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 3386128
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 5039601
N-(2-methoxyphenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 42985106
N-(2-chloro-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3634146
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 8727025

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 2081616) is (2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is COC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2ccccc2c1=O.
What is the InChIKey of (2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is CFAWBFPDKNUHFH-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H21ClN4O5S/c1-12(11-31-3)25-20(28)15-6-4-5-7-17(15)24-21(25)32-13(2)19(27)23-18-10-14(26(29)30)8-9-16(18)22/h4-10,12-13H,11H2,1-3H3,(H,23,27)/t12-,13+/m1/s1.
What are the key properties of (2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 476.94 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2081616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).