(2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide

C19H26N4O3S2 — CID 8807473

IUPAC(2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide
SMILESCc1sc2nc(SCC(=O)N3CCCC[C@H]3C(N)=O)n(C(C)C)c(=O)c2c1C
InChIInChI=1S/C19H26N4O3S2/c1-10(2)23-18(26)15-11(3)12(4)28-17(15)21-19(23)27-9-14(24)22-8-6-5-7-13(22)16(20)25/h10,13H,5-9H2,1-4H3,(H2,20,25)/t13-/m0/s1
InChIKeyPABWZEYTKGHBDH-ZDUSSCGKSA-N
MW422.58 g/mol
LogP2.61
Rot. Bonds5

About (2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide

(2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide (PubChem CID 8807473) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is (2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide
PubChem CID8807473
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Name(2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide
SMILESCc1sc2nc(SCC(=O)N3CCCC[C@H]3C(N)=O)n(C(C)C)c(=O)c2c1C
InChIInChI=1S/C19H26N4O3S2/c1-10(2)23-18(26)15-11(3)12(4)28-17(15)21-19(23)27-9-14(24)22-8-6-5-7-13(22)16(20)25/h10,13H,5-9H2,1-4H3,(H2,20,25)/t13-/m0/s1
InChIKeyPABWZEYTKGHBDH-ZDUSSCGKSA-N
XLogP2.61
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 78764738
2-(2-chloroprop-2-enylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 47096217
ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate
CID 39968441
2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 51141059
2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1437771
(2R)-1-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-2-carboxamide
CID 8807529
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 3221525
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 25489328
2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 4791379
(3S)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 8574917
(3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 8574918
1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 134021394

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide (CID 8807473) is (2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide is Cc1sc2nc(SCC(=O)N3CCCC[C@H]3C(N)=O)n(C(C)C)c(=O)c2c1C.
What is the InChIKey of (2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide?
The InChIKey is PABWZEYTKGHBDH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-10(2)23-18(26)15-11(3)12(4)28-17(15)21-19(23)27-9-14(24)22-8-6-5-7-13(22)16(20)25/h10,13H,5-9H2,1-4H3,(H2,20,25)/t13-/m0/s1.
What are the key properties of (2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide?
(2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide has a molecular weight of 422.58 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide is sourced from PubChem (CID 8807473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).