methyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate

C19H21N3O3S2 — CID 41213741

IUPACmethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)nc3sc(C)c(C)c23)c1C
InChIInChI=1S/C19H21N3O3S2/c1-8-11(4)27-18-15(8)17(21-12(5)22-18)26-7-13(23)16-9(2)14(10(3)20-16)19(24)25-6/h20H,7H2,1-6H3
InChIKeyZEDMWONPIWXGHH-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.32
Rot. Bonds5

About methyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 41213741) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
PubChem CID41213741
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Namemethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)nc3sc(C)c(C)c23)c1C
InChIInChI=1S/C19H21N3O3S2/c1-8-11(4)27-18-15(8)17(21-12(5)22-18)26-7-13(23)16-9(2)14(10(3)20-16)19(24)25-6/h20H,7H2,1-6H3
InChIKeyZEDMWONPIWXGHH-UHFFFAOYSA-N
XLogP4.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 7362616
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 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 84601710
1-(2,5-dimethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435401
N'-acetyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetohydrazide
CID 7680254
propan-2-yl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 858933
methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 7680314
N-[(2S)-3-methylbutan-2-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680321
N-pentan-3-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680393
N-cycloheptyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4822106
methyl 2,4-dimethyl-5-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)-1H-pyrrole-3-carboxylate
CID 17423377
(3,3-dimethyl-2-oxobutyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742983

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate (CID 41213741) is methyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)nc3sc(C)c(C)c23)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is ZEDMWONPIWXGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-8-11(4)27-18-15(8)17(21-12(5)22-18)26-7-13(23)16-9(2)14(10(3)20-16)19(24)25-6/h20H,7H2,1-6H3.
What are the key properties of methyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 4.32, 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-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 41213741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).