N-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide

C25H24N4O3S2 — CID 34931233

IUPACN-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide
SMILESCc1sc2nc(SCC(=O)Nc3ccccc3C(=O)NCc3ccccc3)n(C)c(=O)c2c1C
InChIInChI=1S/C25H24N4O3S2/c1-15-16(2)34-23-21(15)24(32)29(3)25(28-23)33-14-20(30)27-19-12-8-7-11-18(19)22(31)26-13-17-9-5-4-6-10-17/h4-12H,13-14H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyYGHQUTVHORQZDB-UHFFFAOYSA-N
MW492.63 g/mol
LogP4.27
Rot. Bonds7

About N-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide

N-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide (PubChem CID 34931233) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide
PubChem CID34931233
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC NameN-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide
SMILESCc1sc2nc(SCC(=O)Nc3ccccc3C(=O)NCc3ccccc3)n(C)c(=O)c2c1C
InChIInChI=1S/C25H24N4O3S2/c1-15-16(2)34-23-21(15)24(32)29(3)25(28-23)33-14-20(30)27-19-12-8-7-11-18(19)22(31)26-13-17-9-5-4-6-10-17/h4-12H,13-14H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyYGHQUTVHORQZDB-UHFFFAOYSA-N
XLogP4.27
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 4841909
N-(4-phenylmethoxyphenyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1132350
N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 3487577
N-(2-benzylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 41032920
N-(3-methylsulfanylphenyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 31673599
N-(2-benzylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2086034
2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 8010305
N-methyl-N-phenyl-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2642310
2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 16518695
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 3383063
2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 6955930
N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46623584

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide (CID 34931233) is N-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide is Cc1sc2nc(SCC(=O)Nc3ccccc3C(=O)NCc3ccccc3)n(C)c(=O)c2c1C.
What is the InChIKey of N-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is YGHQUTVHORQZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-15-16(2)34-23-21(15)24(32)29(3)25(28-23)33-14-20(30)27-19-12-8-7-11-18(19)22(31)26-13-17-9-5-4-6-10-17/h4-12H,13-14H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of N-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide?
N-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 492.63 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 34931233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).