(2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C26H25N3O3S2 — CID 2586546

IUPAC(2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C26H25N3O3S2/c1-15-17(3)33-24-22(15)25(32)29(14-19-9-6-5-7-10-19)26(28-24)34-18(4)23(31)27-21-12-8-11-20(13-21)16(2)30/h5-13,18H,14H2,1-4H3,(H,27,31)/t18-/m0/s1
InChIKeyUSYNMDWVYZHEBU-SFHVURJKSA-N
MW491.64 g/mol
LogP5.45
Rot. Bonds7

About (2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

(2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 2586546) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
PubChem CID2586546
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC Name(2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C26H25N3O3S2/c1-15-17(3)33-24-22(15)25(32)29(14-19-9-6-5-7-10-19)26(28-24)34-18(4)23(31)27-21-12-8-11-20(13-21)16(2)30/h5-13,18H,14H2,1-4H3,(H,27,31)/t18-/m0/s1
InChIKeyUSYNMDWVYZHEBU-SFHVURJKSA-N
XLogP5.45
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2080880
N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 1174939
N-(3-acetylphenyl)-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42884961
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 5236608
N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112785462
N-(3-acetylphenyl)-2-[(11-hexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 4847760
N-(3-acetylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35654411
N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46623584
2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2586603
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-cyanophenyl)propanamide
CID 42978770
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
3-ethyl-2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2468538

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 2586546) is (2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)c1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is USYNMDWVYZHEBU-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-15-17(3)33-24-22(15)25(32)29(14-19-9-6-5-7-10-19)26(28-24)34-18(4)23(31)27-21-12-8-11-20(13-21)16(2)30/h5-13,18H,14H2,1-4H3,(H,27,31)/t18-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
(2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 491.64 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 2586546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).