ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate

C15H18N2O4S2 — CID 177323552

IUPACethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2Cc3cscc3C2)c(C)n1C
InChIInChI=1S/C15H18N2O4S2/c1-4-21-15(18)13-5-14(10(2)16(13)3)23(19,20)17-6-11-8-22-9-12(11)7-17/h5,8-9H,4,6-7H2,1-3H3
InChIKeyYRKLZSCGPXXLKE-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.28
Rot. Bonds4

About ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate

ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 177323552) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
PubChem CID177323552
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Nameethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2Cc3cscc3C2)c(C)n1C
InChIInChI=1S/C15H18N2O4S2/c1-4-21-15(18)13-5-14(10(2)16(13)3)23(19,20)17-6-11-8-22-9-12(11)7-17/h5,8-9H,4,6-7H2,1-3H3
InChIKeyYRKLZSCGPXXLKE-UHFFFAOYSA-N
XLogP2.28
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate (CID 177323552) is ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2Cc3cscc3C2)c(C)n1C.
What is the InChIKey of ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is YRKLZSCGPXXLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-4-21-15(18)13-5-14(10(2)16(13)3)23(19,20)17-6-11-8-22-9-12(11)7-17/h5,8-9H,4,6-7H2,1-3H3.
What are the key properties of ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 177323552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).