3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide

C18H17N7O4S — CID 164735257

IUPAC3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
SMILESCOc1ccc([C@@H](O)Cn2nnc(Cn3cnc4scc(C(N)=O)c4c3=O)n2)cc1
InChIInChI=1S/C18H17N7O4S/c1-29-11-4-2-10(3-5-11)13(26)6-25-22-14(21-23-25)7-24-9-20-17-15(18(24)28)12(8-30-17)16(19)27/h2-5,8-9,13,26H,6-7H2,1H3,(H2,19,27)/t13-/m0/s1
InChIKeyPDYBLTIUYYAHAN-ZDUSSCGKSA-N
MW427.45 g/mol
LogP0.33
Rot. Bonds7

About 3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide

3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 164735257) has the molecular formula C18H17N7O4S and a molecular weight of 427.45 g/mol. Its IUPAC name is 3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID164735257
Molecular FormulaC18H17N7O4S
Molecular Weight427.45 g/mol
Exact Mass427.11
IUPAC Name3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
SMILESCOc1ccc([C@@H](O)Cn2nnc(Cn3cnc4scc(C(N)=O)c4c3=O)n2)cc1
InChIInChI=1S/C18H17N7O4S/c1-29-11-4-2-10(3-5-11)13(26)6-25-22-14(21-23-25)7-24-9-20-17-15(18(24)28)12(8-30-17)16(19)27/h2-5,8-9,13,26H,6-7H2,1H3,(H2,19,27)/t13-/m0/s1
InChIKeyPDYBLTIUYYAHAN-ZDUSSCGKSA-N
XLogP0.33
TPSA151.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164735254
3-[[2-[(2R)-2-(2-ethynyl-1-benzofuran-6-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164954132
1-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426008
1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
CID 163595091
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
5-(4-methoxyphenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 992638
(7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione
CID 162510457
3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42933957
3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione
CID 162510490
1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-N,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 163451224
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
5-(3,4-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 16578954

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide (CID 164735257) is 3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide is COc1ccc([C@@H](O)Cn2nnc(Cn3cnc4scc(C(N)=O)c4c3=O)n2)cc1.
What is the InChIKey of 3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is PDYBLTIUYYAHAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17N7O4S/c1-29-11-4-2-10(3-5-11)13(26)6-25-22-14(21-23-25)7-24-9-20-17-15(18(24)28)12(8-30-17)16(19)27/h2-5,8-9,13,26H,6-7H2,1H3,(H2,19,27)/t13-/m0/s1.
What are the key properties of 3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide?
3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 427.45 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 164735257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).