methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C19H21N5O6S2 — CID 3186616

IUPACmethyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)sc(C(C)=O)c1C
InChIInChI=1S/C19H21N5O6S2/c1-8-11(17(28)30-6)15(32-13(8)9(2)25)20-10(26)7-31-18-21-14-12(22(18)3)16(27)24(5)19(29)23(14)4/h7H2,1-6H3,(H,20,26)
InChIKeyTUHSRYOAYCFRPS-UHFFFAOYSA-N
MW479.54 g/mol
LogP1.06
Rot. Bonds6

About methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 3186616) has the molecular formula C19H21N5O6S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID3186616
Molecular FormulaC19H21N5O6S2
Molecular Weight479.54 g/mol
Exact Mass479.09
IUPAC Namemethyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)sc(C(C)=O)c1C
InChIInChI=1S/C19H21N5O6S2/c1-8-11(17(28)30-6)15(32-13(8)9(2)25)20-10(26)7-31-18-21-14-12(22(18)3)16(27)24(5)19(29)23(14)4/h7H2,1-6H3,(H,20,26)
InChIKeyTUHSRYOAYCFRPS-UHFFFAOYSA-N
XLogP1.06
TPSA134.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-acetyl-4-methyl-2-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2491110
ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 3172866
dimethyl 3-methyl-5-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19717026
ethyl 2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 651659
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
methyl 5-carbamoyl-4-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17284734
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3186603
ethyl 5-acetyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630189
ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate
CID 3186638
ethyl 5-acetyl-2-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2639417
dimethyl 5-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19730740
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 43811526

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 3186616) is methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)sc(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is TUHSRYOAYCFRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S2/c1-8-11(17(28)30-6)15(32-13(8)9(2)25)20-10(26)7-31-18-21-14-12(22(18)3)16(27)24(5)19(29)23(14)4/h7H2,1-6H3,(H,20,26).
What are the key properties of methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3186616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).