2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid

C14H17N3O2S2 — CID 99987768

IUPAC2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCSc1nc(N2CCCCC2)c2cc(C(=O)O)sc2n1
InChIInChI=1S/C14H17N3O2S2/c1-2-20-14-15-11(17-6-4-3-5-7-17)9-8-10(13(18)19)21-12(9)16-14/h8H,2-7H2,1H3,(H,18,19)
InChIKeyKJYWCSJISPGWEV-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.49
Rot. Bonds4

About 2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid

2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 99987768) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID99987768
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCSc1nc(N2CCCCC2)c2cc(C(=O)O)sc2n1
InChIInChI=1S/C14H17N3O2S2/c1-2-20-14-15-11(17-6-4-3-5-7-17)9-8-10(13(18)19)21-12(9)16-14/h8H,2-7H2,1H3,(H,18,19)
InChIKeyKJYWCSJISPGWEV-UHFFFAOYSA-N
XLogP3.49
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carbohydrazide
CID 12064073
N-(2-fluorophenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 8707416
N-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 8707434
2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 87717984
2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 69161209
2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16902705
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16902830
6-ethyl-2-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine
CID 6458221
2-[4-[4-(1-benzofuran-6-carbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 69162362
2-ethyl-6-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
CID 50946840
methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763727
methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate
CID 59763802

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 99987768) is 2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid is CCSc1nc(N2CCCCC2)c2cc(C(=O)O)sc2n1.
What is the InChIKey of 2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is KJYWCSJISPGWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-2-20-14-15-11(17-6-4-3-5-7-17)9-8-10(13(18)19)21-12(9)16-14/h8H,2-7H2,1H3,(H,18,19).
What are the key properties of 2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid?
2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 99987768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).