3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide

C15H12ClN7O3S2 — CID 164735254

IUPAC3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
SMILESNC(=O)c1csc2ncn(Cc3nnn(C[C@H](O)c4ccc(Cl)s4)n3)c(=O)c12
InChIInChI=1S/C15H12ClN7O3S2/c16-10-2-1-9(28-10)8(24)3-23-20-11(19-21-23)4-22-6-18-14-12(15(22)26)7(5-27-14)13(17)25/h1-2,5-6,8,24H,3-4H2,(H2,17,25)/t8-/m0/s1
InChIKeyFPRJLVSLEARHSO-QMMMGPOBSA-N
MW437.89 g/mol
LogP1.04
Rot. Bonds6

About 3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide

3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 164735254) has the molecular formula C15H12ClN7O3S2 and a molecular weight of 437.89 g/mol. Its IUPAC name is 3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID164735254
Molecular FormulaC15H12ClN7O3S2
Molecular Weight437.89 g/mol
Exact Mass437.01
IUPAC Name3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
SMILESNC(=O)c1csc2ncn(Cc3nnn(C[C@H](O)c4ccc(Cl)s4)n3)c(=O)c12
InChIInChI=1S/C15H12ClN7O3S2/c16-10-2-1-9(28-10)8(24)3-23-20-11(19-21-23)4-22-6-18-14-12(15(22)26)7(5-27-14)13(17)25/h1-2,5-6,8,24H,3-4H2,(H2,17,25)/t8-/m0/s1
InChIKeyFPRJLVSLEARHSO-QMMMGPOBSA-N
XLogP1.04
TPSA141.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.89
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164735257
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
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-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 177208915
1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
CID 163595091
1-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426008
1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426029
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
(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
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
4-oxo-N-pyridin-3-yl-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-5-carboxamide
CID 71035893
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 38865781

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide (CID 164735254) is 3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide is NC(=O)c1csc2ncn(Cc3nnn(C[C@H](O)c4ccc(Cl)s4)n3)c(=O)c12.
What is the InChIKey of 3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is FPRJLVSLEARHSO-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12ClN7O3S2/c16-10-2-1-9(28-10)8(24)3-23-20-11(19-21-23)4-22-6-18-14-12(15(22)26)7(5-27-14)13(17)25/h1-2,5-6,8,24H,3-4H2,(H2,17,25)/t8-/m0/s1.
What are the key properties of 3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide?
3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 437.89 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 164735254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).