5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one

C19H12ClN3O3S — CID 1191816

IUPAC5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccc(Cl)cc3)csc2ncn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12ClN3O3S/c20-14-5-3-13(4-6-14)16-10-27-18-17(16)19(24)22(11-21-18)9-12-1-7-15(8-2-12)23(25)26/h1-8,10-11H,9H2
InChIKeyKGRKYAKMGKZZEB-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.73
Rot. Bonds4

About 5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 1191816) has the molecular formula C19H12ClN3O3S and a molecular weight of 397.84 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID1191816
Molecular FormulaC19H12ClN3O3S
Molecular Weight397.84 g/mol
Exact Mass397.03
IUPAC Name5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccc(Cl)cc3)csc2ncn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12ClN3O3S/c20-14-5-3-13(4-6-14)16-10-27-18-17(16)19(24)22(11-21-18)9-12-1-7-15(8-2-12)23(25)26/h1-8,10-11H,9H2
InChIKeyKGRKYAKMGKZZEB-UHFFFAOYSA-N
XLogP4.73
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673676
5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 7729554
3-[(3-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673679
3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one
CID 40828655
(2S)-N-(4-chlorophenyl)-2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 1179478
5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one
CID 24674180
5-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18099654
3-[(2,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629258
5-(4-chlorophenyl)-3-methylthieno[2,3-d]pyrimidin-4-one
CID 732028
3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629149

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one (CID 1191816) is 5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one is O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KGRKYAKMGKZZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O3S/c20-14-5-3-13(4-6-14)16-10-27-18-17(16)19(24)22(11-21-18)9-12-1-7-15(8-2-12)23(25)26/h1-8,10-11H,9H2.
What are the key properties of 5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 397.84 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1191816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).