methyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C20H17N3O5S — CID 8586674

IUPACmethyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(/C=C/c3ccc(OCC#N)c(OC)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H17N3O5S/c1-11-16-18(24)22-15(23-19(16)29-17(11)20(25)27-3)7-5-12-4-6-13(28-9-8-21)14(10-12)26-2/h4-7,10H,9H2,1-3H3,(H,22,23,24)/b7-5+
InChIKeyBELHVBILNVBPEN-FNORWQNLSA-N
MW411.44 g/mol
LogP3.16
Rot. Bonds6

About methyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 8586674) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is methyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID8586674
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Namemethyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(/C=C/c3ccc(OCC#N)c(OC)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H17N3O5S/c1-11-16-18(24)22-15(23-19(16)29-17(11)20(25)27-3)7-5-12-4-6-13(28-9-8-21)14(10-12)26-2/h4-7,10H,9H2,1-3H3,(H,22,23,24)/b7-5+
InChIKeyBELHVBILNVBPEN-FNORWQNLSA-N
XLogP3.16
TPSA114.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602244
ethyl 2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4236439
methyl 5-methyl-4-oxo-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8586661
2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
CID 3961145
methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8586649
ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3953444
ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3367628
2-[2-methoxy-4-[(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]acetic acid
CID 8586245
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602161
ethyl 5-methyl-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3419670
ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16555304
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602160

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 8586674) is methyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(/C=C/c3ccc(OCC#N)c(OC)c3)[nH]c(=O)c2c1C.
What is the InChIKey of methyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BELHVBILNVBPEN-FNORWQNLSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-11-16-18(24)22-15(23-19(16)29-17(11)20(25)27-3)7-5-12-4-6-13(28-9-8-21)14(10-12)26-2/h4-7,10H,9H2,1-3H3,(H,22,23,24)/b7-5+.
What are the key properties of methyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 8586674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).