methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate

C24H21N3O4S2 — CID 39922147

IUPACmethyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C24H21N3O4S2/c1-14-15(2)33-21-20(14)22(29)27(18-7-5-4-6-8-18)24(26-21)32-13-19(28)25-17-11-9-16(10-12-17)23(30)31-3/h4-12H,13H2,1-3H3,(H,25,28)
InChIKeySGUYLISLNUONDW-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.58
Rot. Bonds6

About methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate

methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 39922147) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID39922147
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Namemethyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C24H21N3O4S2/c1-14-15(2)33-21-20(14)22(29)27(18-7-5-4-6-8-18)24(26-21)32-13-19(28)25-17-11-9-16(10-12-17)23(30)31-3/h4-12H,13H2,1-3H3,(H,25,28)
InChIKeySGUYLISLNUONDW-UHFFFAOYSA-N
XLogP4.58
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide
CID 2565616
N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4785869
2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 21380515
N-(4-methoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120042
2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 126121415
2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1021192
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568
N-[(2R)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589708
2-[3-(4-methoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 126122851
methyl 4-[[2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 5165188
N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126128394

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 39922147) is methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is SGUYLISLNUONDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-14-15(2)33-21-20(14)22(29)27(18-7-5-4-6-8-18)24(26-21)32-13-19(28)25-17-11-9-16(10-12-17)23(30)31-3/h4-12H,13H2,1-3H3,(H,25,28).
What are the key properties of methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 479.58 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 39922147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).