2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C31H27N5O5S2 — CID 4586008

IUPAC2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(C2=NN(C(=O)CSc3nc4c(c(=O)n3-c3ccc([N+](=O)[O-])cc3)SCC4)C(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C31H27N5O5S2/c1-19-3-5-21(6-4-19)27-17-26(20-7-13-24(41-2)14-8-20)33-35(27)28(37)18-43-31-32-25-15-16-42-29(25)30(38)34(31)22-9-11-23(12-10-22)36(39)40/h3-14,27H,15-18H2,1-2H3
InChIKeyXUWUKZQWPNPQSK-UHFFFAOYSA-N
MW613.72 g/mol
LogP5.58
Rot. Bonds8

About 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4586008) has the molecular formula C31H27N5O5S2 and a molecular weight of 613.72 g/mol. Its IUPAC name is 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4586008
Molecular FormulaC31H27N5O5S2
Molecular Weight613.72 g/mol
Exact Mass613.15
IUPAC Name2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(C2=NN(C(=O)CSc3nc4c(c(=O)n3-c3ccc([N+](=O)[O-])cc3)SCC4)C(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C31H27N5O5S2/c1-19-3-5-21(6-4-19)27-17-26(20-7-13-24(41-2)14-8-20)33-35(27)28(37)18-43-31-32-25-15-16-42-29(25)30(38)34(31)22-9-11-23(12-10-22)36(39)40/h3-14,27H,15-18H2,1-2H3
InChIKeyXUWUKZQWPNPQSK-UHFFFAOYSA-N
XLogP5.58
TPSA119.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one 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

2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4200211
1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 119037689
N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 92906527
N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 99655916
N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 3539556
N-[[5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 3688164
2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 756739
N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
CID 93132185
1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2964804
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518809
2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 18573484
ethyl (E)-3-[(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate
CID 1110167

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4586008) is 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is COc1ccc(C2=NN(C(=O)CSc3nc4c(c(=O)n3-c3ccc([N+](=O)[O-])cc3)SCC4)C(c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is XUWUKZQWPNPQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O5S2/c1-19-3-5-21(6-4-19)27-17-26(20-7-13-24(41-2)14-8-20)33-35(27)28(37)18-43-31-32-25-15-16-42-29(25)30(38)34(31)22-9-11-23(12-10-22)36(39)40/h3-14,27H,15-18H2,1-2H3.
What are the key properties of 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 613.72 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4586008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).