3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one

C18H14N4OS — CID 42995008

IUPAC3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1cccc1/C=N/n1cnc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C18H14N4OS/c1-21-9-5-8-14(21)10-20-22-12-19-17-16(18(22)23)15(11-24-17)13-6-3-2-4-7-13/h2-12H,1H3/b20-10+
InChIKeyOYBNDZJFMAHMDV-KEBDBYFISA-N
MW334.40 g/mol
LogP3.35
Rot. Bonds3

About 3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 42995008) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID42995008
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1cccc1/C=N/n1cnc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C18H14N4OS/c1-21-9-5-8-14(21)10-20-22-12-19-17-16(18(22)23)15(11-24-17)13-6-3-2-4-7-13/h2-12H,1H3/b20-10+
InChIKeyOYBNDZJFMAHMDV-KEBDBYFISA-N
XLogP3.35
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-naphthalen-2-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 42993564
5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 135676172
3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 16555790
5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 3242344
3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 3562658
3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 3626453
5-phenyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 731331
3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 3654801
5-(4-chlorophenyl)-3-[(Z)-(3-fluorophenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6045430
5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6893470
N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide
CID 3531776
3-amino-5-(4-phenylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 853231

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 42995008) is 3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is Cn1cccc1/C=N/n1cnc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is OYBNDZJFMAHMDV-KEBDBYFISA-N. The full InChI is InChI=1S/C18H14N4OS/c1-21-9-5-8-14(21)10-20-22-12-19-17-16(18(22)23)15(11-24-17)13-6-3-2-4-7-13/h2-12H,1H3/b20-10+.
What are the key properties of 3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 334.40 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42995008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).