3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one

C20H17N7O2S — CID 177208915

IUPAC3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccnc2ncn(Cc3nnn(CC(O)c4cc5ccccc5s4)n3)c(=O)c12
InChIInChI=1S/C20H17N7O2S/c1-12-6-7-21-19-18(12)20(29)26(11-22-19)10-17-23-25-27(24-17)9-14(28)16-8-13-4-2-3-5-15(13)30-16/h2-8,11,14,28H,9-10H2,1H3
InChIKeyQEKVQWDZXYKXOV-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.08
Rot. Bonds5

About 3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one

3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one (PubChem CID 177208915) has the molecular formula C20H17N7O2S and a molecular weight of 419.47 g/mol. Its IUPAC name is 3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
PubChem CID177208915
Molecular FormulaC20H17N7O2S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccnc2ncn(Cc3nnn(CC(O)c4cc5ccccc5s4)n3)c(=O)c12
InChIInChI=1S/C20H17N7O2S/c1-12-6-7-21-19-18(12)20(29)26(11-22-19)10-17-23-25-27(24-17)9-14(28)16-8-13-4-2-3-5-15(13)30-16/h2-8,11,14,28H,9-10H2,1H3
InChIKeyQEKVQWDZXYKXOV-UHFFFAOYSA-N
XLogP2.08
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 158470845
3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164735254
4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione
CID 158470846
1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol
CID 114976256
3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164735257
1-(1-benzothiophen-2-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 115819253
3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 164735223
(1R)-1-(1-benzothiophen-2-yl)propan-1-ol
CID 171099380
5-methyl-3-[[3-[[(5R,6S)-3-phenyl-1-tricyclo[3.1.0.02,6]hex-2-enyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 154985072
3-[[3-(3-hydroxy-3-naphthalen-2-ylcyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142421634
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-4-methylthiophene-3-carboxamide
CID 97073876
1-(1-benzothiophen-2-yl)-2-bromoethanol
CID 130171136

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one (CID 177208915) is 3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one is Cc1ccnc2ncn(Cc3nnn(CC(O)c4cc5ccccc5s4)n3)c(=O)c12.
What is the InChIKey of 3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
The InChIKey is QEKVQWDZXYKXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2S/c1-12-6-7-21-19-18(12)20(29)26(11-22-19)10-17-23-25-27(24-17)9-14(28)16-8-13-4-2-3-5-15(13)30-16/h2-8,11,14,28H,9-10H2,1H3.
What are the key properties of 3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one has a molecular weight of 419.47 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 177208915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).