3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one

C29H23N5O2S — CID 3654801

IUPAC3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C2=NN(c3ccc(C=Nn4cnc5scc(-c6ccccc6)c5c4=O)cc3)CC2)cc1
InChIInChI=1S/C29H23N5O2S/c1-36-24-13-9-22(10-14-24)26-15-16-33(32-26)23-11-7-20(8-12-23)17-31-34-19-30-28-27(29(34)35)25(18-37-28)21-5-3-2-4-6-21/h2-14,17-19H,15-16H2,1H3
InChIKeyRENNDZSXXNIVET-UHFFFAOYSA-N
MW505.60 g/mol
LogP5.63
Rot. Bonds6

About 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 3654801) has the molecular formula C29H23N5O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID3654801
Molecular FormulaC29H23N5O2S
Molecular Weight505.60 g/mol
Exact Mass505.16
IUPAC Name3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C2=NN(c3ccc(C=Nn4cnc5scc(-c6ccccc6)c5c4=O)cc3)CC2)cc1
InChIInChI=1S/C29H23N5O2S/c1-36-24-13-9-22(10-14-24)26-15-16-33(32-26)23-11-7-20(8-12-23)17-31-34-19-30-28-27(29(34)35)25(18-37-28)21-5-3-2-4-6-21/h2-14,17-19H,15-16H2,1H3
InChIKeyRENNDZSXXNIVET-UHFFFAOYSA-N
XLogP5.63
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3654800
3-[(E)-naphthalen-2-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 42993564
3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 42995008
5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 135676172
3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 3562658
3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 16555790
3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 3626453
5-(4-chlorophenyl)-3-[(Z)-(3-fluorophenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6045430
5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 9299028
N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 10522535
5-(furan-2-yl)-3-[(Z)-pyridin-4-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 9298745
6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5467395

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 3654801) is 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is COc1ccc(C2=NN(c3ccc(C=Nn4cnc5scc(-c6ccccc6)c5c4=O)cc3)CC2)cc1.
What is the InChIKey of 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is RENNDZSXXNIVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O2S/c1-36-24-13-9-22(10-14-24)26-15-16-33(32-26)23-11-7-20(8-12-23)17-31-34-19-30-28-27(29(34)35)25(18-37-28)21-5-3-2-4-6-21/h2-14,17-19H,15-16H2,1H3.
What are the key properties of 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 505.60 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3654801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).