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

C20H23N3O3S2 — CID 7362616

IUPACethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)nc3sc(C)c(C)c23)c1C
InChIInChI=1S/C20H23N3O3S2/c1-7-26-20(25)15-10(3)17(21-11(15)4)14(24)8-27-18-16-9(2)12(5)28-19(16)23-13(6)22-18/h21H,7-8H2,1-6H3
InChIKeyIFASZVNVHBDHHJ-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.71
Rot. Bonds6

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

ethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 7362616) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
PubChem CID7362616
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Nameethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)nc3sc(C)c(C)c23)c1C
InChIInChI=1S/C20H23N3O3S2/c1-7-26-20(25)15-10(3)17(21-11(15)4)14(24)8-27-18-16-9(2)12(5)28-19(16)23-13(6)22-18/h21H,7-8H2,1-6H3
InChIKeyIFASZVNVHBDHHJ-UHFFFAOYSA-N
XLogP4.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 41213741
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
ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 17391582
propan-2-yl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 858933
ethyl 5-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8674527
ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2513676
(3,3-dimethyl-2-oxobutyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7742983
1-(2,5-dimethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435401
ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2478246
ethyl 5-[2-(4-bromophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3686873
N-pentan-3-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680393
N'-acetyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetohydrazide
CID 7680254

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate (CID 7362616) is ethyl 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 ethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)nc3sc(C)c(C)c23)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is IFASZVNVHBDHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-7-26-20(25)15-10(3)17(21-11(15)4)14(24)8-27-18-16-9(2)12(5)28-19(16)23-13(6)22-18/h21H,7-8H2,1-6H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
ethyl 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 417.56 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 7362616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).