dimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

C19H21N3O6S2 — CID 135963903

IUPACdimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)c(C(=O)OC)c1C
InChIInChI=1S/C19H21N3O6S2/c1-9-13(17(25)27-2)16(30-14(9)18(26)28-3)21-12(23)8-29-19-20-11-7-5-4-6-10(11)15(24)22-19/h4-8H2,1-3H3,(H,21,23)(H,20,22,24)
InChIKeyXJEKHEFBQXUBSE-UHFFFAOYSA-N
MW451.53 g/mol
LogP2.32
Rot. Bonds6

About dimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 135963903) has the molecular formula C19H21N3O6S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID135963903
Molecular FormulaC19H21N3O6S2
Molecular Weight451.53 g/mol
Exact Mass451.09
IUPAC Namedimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)c(C(=O)OC)c1C
InChIInChI=1S/C19H21N3O6S2/c1-9-13(17(25)27-2)16(30-14(9)18(26)28-3)21-12(23)8-29-19-20-11-7-5-4-6-10(11)15(24)22-19/h4-8H2,1-3H3,(H,21,23)(H,20,22,24)
InChIKeyXJEKHEFBQXUBSE-UHFFFAOYSA-N
XLogP2.32
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze dimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136685398
methyl 6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135617866
methyl (6R)-6-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135888825
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19644267
methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135530957
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135402302
methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135693598
N-(3,5-dimethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135399322
N-(2,4-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135680917
dimethyl 5-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9454306
N-(3,5-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135595016
2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 135747745

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 135963903) is dimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is XJEKHEFBQXUBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S2/c1-9-13(17(25)27-2)16(30-14(9)18(26)28-3)21-12(23)8-29-19-20-11-7-5-4-6-10(11)15(24)22-19/h4-8H2,1-3H3,(H,21,23)(H,20,22,24).
What are the key properties of dimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 451.53 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 135963903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).