2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H23N3O2S — CID 131950554

IUPAC2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(/C=C/CNCCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H23N3O2S/c1-13-14(2)26-20-18(13)19(24)22-17(23-20)10-12-21-11-4-5-15-6-8-16(25-3)9-7-15/h4-9,21H,10-12H2,1-3H3,(H,22,23,24)/b5-4+
InChIKeyQSPDDOMKAMBPHY-SNAWJCMRSA-N
MW369.49 g/mol
LogP3.46
Rot. Bonds7

About 2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 131950554) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID131950554
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(/C=C/CNCCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H23N3O2S/c1-13-14(2)26-20-18(13)19(24)22-17(23-20)10-12-21-11-4-5-15-6-8-16(25-3)9-7-15/h4-9,21H,10-12H2,1-3H3,(H,22,23,24)/b5-4+
InChIKeyQSPDDOMKAMBPHY-SNAWJCMRSA-N
XLogP3.46
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 134702117
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 6223832
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 16571305
2-(4-methoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 1116711
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7766637
2-[(6-fluoro-3-pyridinyl)oxymethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 115371692
2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 131946845
5,6-dimethyl-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 106400003
2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 131945997
methyl N-[3-[4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoylamino]-2-methylphenyl]carbamate
CID 166231104
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-methoxy-4-methylbenzoate
CID 9474692

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 131950554) is 2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(/C=C/CNCCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QSPDDOMKAMBPHY-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13-14(2)26-20-18(13)19(24)22-17(23-20)10-12-21-11-4-5-15-6-8-16(25-3)9-7-15/h4-9,21H,10-12H2,1-3H3,(H,22,23,24)/b5-4+.
What are the key properties of 2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 369.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 131950554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).