N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C26H25N3O3S2 — CID 1174939

IUPACN-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2[C@H](C)c2ccccc2)c1
InChIInChI=1S/C26H25N3O3S2/c1-15-18(4)34-24-23(15)25(32)29(16(2)19-9-6-5-7-10-19)26(28-24)33-14-22(31)27-21-12-8-11-20(13-21)17(3)30/h5-13,16H,14H2,1-4H3,(H,27,31)/t16-/m1/s1
InChIKeyZXSJUPZLDADNDI-MRXNPFEDSA-N
MW491.64 g/mol
LogP5.62
Rot. Bonds7

About N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1174939) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID1174939
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC NameN-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2[C@H](C)c2ccccc2)c1
InChIInChI=1S/C26H25N3O3S2/c1-15-18(4)34-24-23(15)25(32)29(16(2)19-9-6-5-7-10-19)26(28-24)33-14-22(31)27-21-12-8-11-20(13-21)17(3)30/h5-13,16H,14H2,1-4H3,(H,27,31)/t16-/m1/s1
InChIKeyZXSJUPZLDADNDI-MRXNPFEDSA-N
XLogP5.62
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 ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-acetylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35654411
N-(3-acetylphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4822103
2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 7896293
(2S)-N-(3-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 2586546
N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2080880
N-(4-acetylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1206737
N-(3-methylsulfanylphenyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 31673599
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7183802
2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 8807484
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 39922147
N-(3-methylphenyl)-2-[(4-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2363423

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 1174939) is N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is CC(=O)c1cccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2[C@H](C)c2ccccc2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is ZXSJUPZLDADNDI-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-15-18(4)34-24-23(15)25(32)29(16(2)19-9-6-5-7-10-19)26(28-24)33-14-22(31)27-21-12-8-11-20(13-21)17(3)30/h5-13,16H,14H2,1-4H3,(H,27,31)/t16-/m1/s1.
What are the key properties of N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 491.64 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1174939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).