ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate

C16H20N2O4S2 — CID 177323162

IUPACethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCc3sccc3C2)c(C)n1C
InChIInChI=1S/C16H20N2O4S2/c1-4-22-16(19)13-9-15(11(2)17(13)3)24(20,21)18-7-5-14-12(10-18)6-8-23-14/h6,8-9H,4-5,7,10H2,1-3H3
InChIKeyIMHYHPAQFDOONW-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.32
Rot. Bonds4

About ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate

ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 177323162) has the molecular formula C16H20N2O4S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
PubChem CID177323162
Molecular FormulaC16H20N2O4S2
Molecular Weight368.48 g/mol
Exact Mass368.09
IUPAC Nameethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCc3sccc3C2)c(C)n1C
InChIInChI=1S/C16H20N2O4S2/c1-4-22-16(19)13-9-15(11(2)17(13)3)24(20,21)18-7-5-14-12(10-18)6-8-23-14/h6,8-9H,4-5,7,10H2,1-3H3
InChIKeyIMHYHPAQFDOONW-UHFFFAOYSA-N
XLogP2.32
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate (CID 177323162) is ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCc3sccc3C2)c(C)n1C.
What is the InChIKey of ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is IMHYHPAQFDOONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S2/c1-4-22-16(19)13-9-15(11(2)17(13)3)24(20,21)18-7-5-14-12(10-18)6-8-23-14/h6,8-9H,4-5,7,10H2,1-3H3.
What are the key properties of ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 177323162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).