N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C20H23N3O2S2 — CID 46623584

IUPACN-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESCc1sc2nc(SC(C)C(=O)NCCc3ccccc3)n(C)c(=O)c2c1C
InChIInChI=1S/C20H23N3O2S2/c1-12-13(2)26-18-16(12)19(25)23(4)20(22-18)27-14(3)17(24)21-11-10-15-8-6-5-7-9-15/h5-9,14H,10-11H2,1-4H3,(H,21,24)
InChIKeyRISHNFCERGBFCC-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.45
Rot. Bonds6

About N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 46623584) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
PubChem CID46623584
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC NameN-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESCc1sc2nc(SC(C)C(=O)NCCc3ccccc3)n(C)c(=O)c2c1C
InChIInChI=1S/C20H23N3O2S2/c1-12-13(2)26-18-16(12)19(25)23(4)20(22-18)27-14(3)17(24)21-11-10-15-8-6-5-7-9-15/h5-9,14H,10-11H2,1-4H3,(H,21,24)
InChIKeyRISHNFCERGBFCC-UHFFFAOYSA-N
XLogP3.45
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 55524136
N-benzyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 4814149
2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 55309369
2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 2685504
(2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide
CID 8726713
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 42980283
(2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 2586546
(2R)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 7739571
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680548
N-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide
CID 34931233
N-methyl-N-phenyl-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2642310
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 78641334

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 46623584) is N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is Cc1sc2nc(SC(C)C(=O)NCCc3ccccc3)n(C)c(=O)c2c1C.
What is the InChIKey of N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is RISHNFCERGBFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-12-13(2)26-18-16(12)19(25)23(4)20(22-18)27-14(3)17(24)21-11-10-15-8-6-5-7-9-15/h5-9,14H,10-11H2,1-4H3,(H,21,24).
What are the key properties of N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 401.56 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 46623584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).