2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H21N3O2S2 — CID 7171564

IUPAC2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCCCN1C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C20H21N3O2S2/c1-13-7-5-6-10-23(13)16(24)12-27-20-21-18(25)17-15(11-26-19(17)22-20)14-8-3-2-4-9-14/h2-4,8-9,11,13H,5-7,10,12H2,1H3,(H,21,22,25)/t13-/m0/s1
InChIKeyIGZKGGIRVRSYNI-ZDUSSCGKSA-N
MW399.54 g/mol
LogP4.14
Rot. Bonds4

About 2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7171564) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7171564
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCCCN1C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C20H21N3O2S2/c1-13-7-5-6-10-23(13)16(24)12-27-20-21-18(25)17-15(11-26-19(17)22-20)14-8-3-2-4-9-14/h2-4,8-9,11,13H,5-7,10,12H2,1H3,(H,21,22,25)/t13-/m0/s1
InChIKeyIGZKGGIRVRSYNI-ZDUSSCGKSA-N
XLogP4.14
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2619667
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7246640
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7247154
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
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1460074
(7R)-7-methyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1460148
N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2301911
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7246650
4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 23409290
6-methyl-5-[(2S)-2-methylbutyl]-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600497

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7171564) is 2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@H]1CCCCN1C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IGZKGGIRVRSYNI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-13-7-5-6-10-23(13)16(24)12-27-20-21-18(25)17-15(11-26-19(17)22-20)14-8-3-2-4-9-14/h2-4,8-9,11,13H,5-7,10,12H2,1H3,(H,21,22,25)/t13-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 399.54 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7171564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).