N-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide

C28H22N4O3S2 — CID 16541510

IUPACN-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C28H22N4O3S2/c1-35-20-13-11-19(12-14-20)31-26(34)21-9-5-6-10-23(21)32-25(33)16-36-27-22-15-24(18-7-3-2-4-8-18)37-28(22)30-17-29-27/h2-15,17H,16H2,1H3,(H,31,34)(H,32,33)
InChIKeySCNIIWJZVWMHEV-UHFFFAOYSA-N
MW526.64 g/mol
LogP6.35
Rot. Bonds8

About N-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide

N-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide (PubChem CID 16541510) has the molecular formula C28H22N4O3S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide
PubChem CID16541510
Molecular FormulaC28H22N4O3S2
Molecular Weight526.64 g/mol
Exact Mass526.11
IUPAC NameN-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C28H22N4O3S2/c1-35-20-13-11-19(12-14-20)31-26(34)21-9-5-6-10-23(21)32-25(33)16-36-27-22-15-24(18-7-3-2-4-8-18)37-28(22)30-17-29-27/h2-15,17H,16H2,1H3,(H,31,34)(H,32,33)
InChIKeySCNIIWJZVWMHEV-UHFFFAOYSA-N
XLogP6.35
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-phenyl-2-[(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)amino]benzamide
CID 4880072
N-(3-fluoro-4-methylphenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7906126
N-(4-morpholin-4-ylphenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2124706
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-propylacetamide
CID 4809970
N-(tert-butylcarbamoyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4811737
N-(3-cyanophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2488093
N-(2,4-dimethoxyphenyl)-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 6459909
2-[[2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]amino]-N-phenylbenzamide
CID 41434287
N-[(4-methoxyphenyl)methyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 16541500
N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395684
methyl 2-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 1156706
2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 18561852

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide (CID 16541510) is N-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide is COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is SCNIIWJZVWMHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3S2/c1-35-20-13-11-19(12-14-20)31-26(34)21-9-5-6-10-23(21)32-25(33)16-36-27-22-15-24(18-7-3-2-4-8-18)37-28(22)30-17-29-27/h2-15,17H,16H2,1H3,(H,31,34)(H,32,33).
What are the key properties of N-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide?
N-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 526.64 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 16541510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).