(2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

C21H15ClN4O4S — CID 1179478

IUPAC(2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)n1cnc2scc(-c3ccc([N+](=O)[O-])cc3)c2c1=O
InChIInChI=1S/C21H15ClN4O4S/c1-12(19(27)24-15-6-4-14(22)5-7-15)25-11-23-20-18(21(25)28)17(10-31-20)13-2-8-16(9-3-13)26(29)30/h2-12H,1H3,(H,24,27)/t12-/m0/s1
InChIKeyJEYCYPZVTWJZNU-LBPRGKRZSA-N
MW454.90 g/mol
LogP4.89
Rot. Bonds5

About (2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

(2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 1179478) has the molecular formula C21H15ClN4O4S and a molecular weight of 454.90 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
PubChem CID1179478
Molecular FormulaC21H15ClN4O4S
Molecular Weight454.90 g/mol
Exact Mass454.05
IUPAC Name(2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)n1cnc2scc(-c3ccc([N+](=O)[O-])cc3)c2c1=O
InChIInChI=1S/C21H15ClN4O4S/c1-12(19(27)24-15-6-4-14(22)5-7-15)25-11-23-20-18(21(25)28)17(10-31-20)13-2-8-16(9-3-13)26(29)30/h2-12H,1H3,(H,24,27)/t12-/m0/s1
InChIKeyJEYCYPZVTWJZNU-LBPRGKRZSA-N
XLogP4.89
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.90
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide
CID 44639316
N-(4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 4081823
2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 44640278
(2S)-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 40842452
N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639232
2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylpropanamide
CID 4070073
N-(2,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639198
5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 1191816
N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 16805574
N-(3-chloro-2-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639464
N-(2,5-dichlorophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639196
(2S)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6922238

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (CID 1179478) is (2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)cc1)n1cnc2scc(-c3ccc([N+](=O)[O-])cc3)c2c1=O.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The InChIKey is JEYCYPZVTWJZNU-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H15ClN4O4S/c1-12(19(27)24-15-6-4-14(22)5-7-15)25-11-23-20-18(21(25)28)17(10-31-20)13-2-8-16(9-3-13)26(29)30/h2-12H,1H3,(H,24,27)/t12-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
(2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 454.90 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 1179478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).