methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate

C16H15N3O3S2 — CID 17423377

IUPACmethyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3ccsc23)c1C
InChIInChI=1S/C16H15N3O3S2/c1-8-12(16(21)22-3)9(2)19-13(8)11(20)6-24-15-14-10(4-5-23-14)17-7-18-15/h4-5,7,19H,6H2,1-3H3
InChIKeyCTNKZRGAYBXZAD-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.40
Rot. Bonds5

About methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate (PubChem CID 17423377) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate
PubChem CID17423377
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Namemethyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3ccsc23)c1C
InChIInChI=1S/C16H15N3O3S2/c1-8-12(16(21)22-3)9(2)19-13(8)11(20)6-24-15-14-10(4-5-23-14)17-7-18-15/h4-5,7,19H,6H2,1-3H3
InChIKeyCTNKZRGAYBXZAD-UHFFFAOYSA-N
XLogP3.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 84601710
1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 18123998
N-(3-methoxypropyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 46661847
methyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 41213741
N-(3-methylbutan-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 46661730
2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33338220
methyl 5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2490660
methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112775621
methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 112776859
methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
CID 46666413
methyl 2,4-dimethyl-5-[2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 982732
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate (CID 17423377) is methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3ccsc23)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate?
The InChIKey is CTNKZRGAYBXZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-8-12(16(21)22-3)9(2)19-13(8)11(20)6-24-15-14-10(4-5-23-14)17-7-18-15/h4-5,7,19H,6H2,1-3H3.
What are the key properties of methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 17423377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).