(2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one

C16H21N3OS2 — CID 7362694

IUPAC(2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
SMILESCc1nc(S[C@@H](C)C(=O)N2CCCC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C16H21N3OS2/c1-9-10(2)21-14-13(9)15(18-12(4)17-14)22-11(3)16(20)19-7-5-6-8-19/h11H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyOROQQLRDSMSFEL-NSHDSACASA-N
MW335.50 g/mol
LogP3.72
Rot. Bonds3

About (2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one

(2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one (PubChem CID 7362694) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is (2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
PubChem CID7362694
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name(2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
SMILESCc1nc(S[C@@H](C)C(=O)N2CCCC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C16H21N3OS2/c1-9-10(2)21-14-13(9)15(18-12(4)17-14)22-11(3)16(20)19-7-5-6-8-19/h11H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyOROQQLRDSMSFEL-NSHDSACASA-N
XLogP3.72
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7887273
(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
N-propan-2-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51184317
methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 18775686
N,N-dimethyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51209452
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51235914
(2R)-N-carbamoyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680480
(2S)-1-(4-ethylpiperazin-1-yl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propan-1-one
CID 7888115
(2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7888355
1-piperidin-1-yl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 39082060
(2R)-N-(2-cyanoethyl)-N-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 8952280
N-[(4-methylphenyl)methyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 84881540

Frequently Asked Questions

What is the IUPAC name of (2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one (CID 7362694) is (2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one is Cc1nc(S[C@@H](C)C(=O)N2CCCC2)c2c(C)c(C)sc2n1.
What is the InChIKey of (2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one?
The InChIKey is OROQQLRDSMSFEL-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-9-10(2)21-14-13(9)15(18-12(4)17-14)22-11(3)16(20)19-7-5-6-8-19/h11H,5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of (2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one?
(2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one has a molecular weight of 335.50 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one is sourced from PubChem (CID 7362694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).