6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H15ClN4O3S — CID 135919460

IUPAC6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cccs2)nc2c1CN(Cc1ccc(Cl)c([N+](=O)[O-])c1)CC2
InChIInChI=1S/C18H15ClN4O3S/c19-13-4-3-11(8-15(13)23(25)26)9-22-6-5-14-12(10-22)18(24)21-17(20-14)16-2-1-7-27-16/h1-4,7-8H,5-6,9-10H2,(H,20,21,24)
InChIKeyRCLDRDXLPJSMSW-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.62
Rot. Bonds4

About 6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135919460) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is 6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135919460
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC Name6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cccs2)nc2c1CN(Cc1ccc(Cl)c([N+](=O)[O-])c1)CC2
InChIInChI=1S/C18H15ClN4O3S/c19-13-4-3-11(8-15(13)23(25)26)9-22-6-5-14-12(10-22)18(24)21-17(20-14)16-2-1-7-27-16/h1-4,7-8H,5-6,9-10H2,(H,20,21,24)
InChIKeyRCLDRDXLPJSMSW-UHFFFAOYSA-N
XLogP3.62
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.62
H-Bond Donors ≤ 51
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

6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920018
6-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919819
6-[(4-chloro-3-nitrophenyl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919455
6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919162
N-[4-[(4-oxo-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]phenyl]acetamide
CID 135919320
6-[(5-methyl-3-pyridinyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947850
6-[(2-chloro-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917625
2-(4-chlorophenyl)-6-[(6-thiophen-2-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945316
6-[[6-(furan-2-yl)-3-pyridinyl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945357
6-[(2,6-dimethylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917365
6-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945657
6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861869

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135919460) is 6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2cccs2)nc2c1CN(Cc1ccc(Cl)c([N+](=O)[O-])c1)CC2.
What is the InChIKey of 6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RCLDRDXLPJSMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c19-13-4-3-11(8-15(13)23(25)26)9-22-6-5-14-12(10-22)18(24)21-17(20-14)16-2-1-7-27-16/h1-4,7-8H,5-6,9-10H2,(H,20,21,24).
What are the key properties of 6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 402.86 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135919460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).