(2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

C20H21N3OS2 — CID 7888355

IUPAC(2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nc(S[C@@H](C)C(=O)N2CCCC2)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C20H21N3OS2/c1-13(20(24)23-10-6-7-11-23)25-18-16-12-17(15-8-4-3-5-9-15)26-19(16)22-14(2)21-18/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3/t13-/m0/s1
InChIKeyISBBACGQLOCFMI-ZDUSSCGKSA-N
MW383.54 g/mol
LogP4.77
Rot. Bonds4

About (2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 7888355) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID7888355
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name(2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nc(S[C@@H](C)C(=O)N2CCCC2)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C20H21N3OS2/c1-13(20(24)23-10-6-7-11-23)25-18-16-12-17(15-8-4-3-5-9-15)26-19(16)22-14(2)21-18/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3/t13-/m0/s1
InChIKeyISBBACGQLOCFMI-ZDUSSCGKSA-N
XLogP4.77
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 46620621
N-(4-fluorophenyl)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18283834
1-[2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidin-2-one
CID 7888344
(2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 7362694
cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133499013
2-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 17491715
1-(4-methylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
CID 78468421
N-(methylcarbamoyl)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7888342
(2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7558253
(2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylcyclopentan-1-one
CID 7888427
3-methyl-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanamide
CID 133416689
1-(3,5-dimethylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
CID 112774796

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 7888355) is (2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is Cc1nc(S[C@@H](C)C(=O)N2CCCC2)c2cc(-c3ccccc3)sc2n1.
What is the InChIKey of (2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is ISBBACGQLOCFMI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-13(20(24)23-10-6-7-11-23)25-18-16-12-17(15-8-4-3-5-9-15)26-19(16)22-14(2)21-18/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 383.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 7888355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).