methyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate

C21H21N3O3S2 — CID 1466841

IUPACmethyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)c1
InChIInChI=1S/C21H21N3O3S2/c1-11-12(2)29-20-17(11)19(23-18(24-20)13-7-8-13)28-10-16(25)22-15-6-4-5-14(9-15)21(26)27-3/h4-6,9,13H,7-8,10H2,1-3H3,(H,22,25)
InChIKeyNOQDGKMYLTWAMD-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.70
Rot. Bonds6

About methyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate

methyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1466841) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is methyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
PubChem CID1466841
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Namemethyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)c1
InChIInChI=1S/C21H21N3O3S2/c1-11-12(2)29-20-17(11)19(23-18(24-20)13-7-8-13)28-10-16(25)22-15-6-4-5-14(9-15)21(26)27-3/h4-6,9,13H,7-8,10H2,1-3H3,(H,22,25)
InChIKeyNOQDGKMYLTWAMD-UHFFFAOYSA-N
XLogP4.70
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3863605
N-(3-acetylphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4822103
2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1466870
N-benzyl-2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1466820
methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 7680314
2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 3213103
methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 1087819
1-(azepan-1-yl)-2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1466876
N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 1435180
N-(2,3-dihydro-1H-inden-5-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362661
methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 3208303
2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 1466696

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate (CID 1466841) is methyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)c1.
What is the InChIKey of methyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is NOQDGKMYLTWAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-11-12(2)29-20-17(11)19(23-18(24-20)13-7-8-13)28-10-16(25)22-15-6-4-5-14(9-15)21(26)27-3/h4-6,9,13H,7-8,10H2,1-3H3,(H,22,25).
What are the key properties of methyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
methyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 427.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1466841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).