(2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide

C20H20N4O2S2 — CID 9267463

IUPAC(2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCCN1C(=O)CSc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C20H20N4O2S2/c21-18(26)15-8-4-5-9-24(15)16(25)11-28-20-17-14(13-6-2-1-3-7-13)10-27-19(17)22-12-23-20/h1-3,6-7,10,12,15H,4-5,8-9,11H2,(H2,21,26)/t15-/m0/s1
InChIKeyPHYPCQJOYCVVAB-HNNXBMFYSA-N
MW412.54 g/mol
LogP3.32
Rot. Bonds5

About (2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide

(2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide (PubChem CID 9267463) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide
PubChem CID9267463
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name(2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCCN1C(=O)CSc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C20H20N4O2S2/c21-18(26)15-8-4-5-9-24(15)16(25)11-28-20-17-14(13-6-2-1-3-7-13)10-27-19(17)22-12-23-20/h1-3,6-7,10,12,15H,4-5,8-9,11H2,(H2,21,26)/t15-/m0/s1
InChIKeyPHYPCQJOYCVVAB-HNNXBMFYSA-N
XLogP3.32
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1154282
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 27958065
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 725222
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 1176298
N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 126419358
N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 98096804
1-(2-methylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone
CID 3672827
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1176294
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169587
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1191746

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide (CID 9267463) is (2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide is NC(=O)[C@@H]1CCCCN1C(=O)CSc1ncnc2scc(-c3ccccc3)c12.
What is the InChIKey of (2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide?
The InChIKey is PHYPCQJOYCVVAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c21-18(26)15-8-4-5-9-24(15)16(25)11-28-20-17-14(13-6-2-1-3-7-13)10-27-19(17)22-12-23-20/h1-3,6-7,10,12,15H,4-5,8-9,11H2,(H2,21,26)/t15-/m0/s1.
What are the key properties of (2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide?
(2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide is sourced from PubChem (CID 9267463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).