(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide

C20H23N3O2S2 — CID 2491903

IUPAC(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
SMILESCCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H23N3O2S2/c1-6-23-19(25)16-12(2)13(3)26-17(16)21-20(23)27-14(4)18(24)22(5)15-10-8-7-9-11-15/h7-11,14H,6H2,1-5H3/t14-/m0/s1
InChIKeySRFSVSJCSJILTN-AWEZNQCLSA-N
MW401.56 g/mol
LogP4.24
Rot. Bonds5

About (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide

(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide (PubChem CID 2491903) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
PubChem CID2491903
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
SMILESCCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H23N3O2S2/c1-6-23-19(25)16-12(2)13(3)26-17(16)21-20(23)27-14(4)18(24)22(5)15-10-8-7-9-11-15/h7-11,14H,6H2,1-5H3/t14-/m0/s1
InChIKeySRFSVSJCSJILTN-AWEZNQCLSA-N
XLogP4.24
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2468538
(2R)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 7739571
2-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7739578
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51235914
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2492013
(2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
CID 8986018
(2R)-N-(ethylcarbamoyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 2491910
N-methyl-N-phenyl-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2642310
N-methyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-phenylpropanamide
CID 4847586
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 46696745
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 42980283

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide?
The IUPAC name of (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide (CID 2491903) is (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide?
The canonical SMILES for (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide is CCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide?
The InChIKey is SRFSVSJCSJILTN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-6-23-19(25)16-12(2)13(3)26-17(16)21-20(23)27-14(4)18(24)22(5)15-10-8-7-9-11-15/h7-11,14H,6H2,1-5H3/t14-/m0/s1.
What are the key properties of (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide?
(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide has a molecular weight of 401.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 2491903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).