methyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate

C14H17NO4S2 — CID 2819505

IUPACmethyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)C(C)(C)C)c1-n1cccc1
InChIInChI=1S/C14H17NO4S2/c1-14(2,3)21(17,18)10-9-20-12(13(16)19-4)11(10)15-7-5-6-8-15/h5-9H,1-4H3
InChIKeyOGHYMDXMHRXLSZ-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.90
Rot. Bonds3

About methyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate

methyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate (PubChem CID 2819505) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is methyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate
PubChem CID2819505
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC Namemethyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)C(C)(C)C)c1-n1cccc1
InChIInChI=1S/C14H17NO4S2/c1-14(2,3)21(17,18)10-9-20-12(13(16)19-4)11(10)15-7-5-6-8-15/h5-9H,1-4H3
InChIKeyOGHYMDXMHRXLSZ-UHFFFAOYSA-N
XLogP2.90
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate?
The IUPAC name of methyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate (CID 2819505) is methyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate is COC(=O)c1scc(S(=O)(=O)C(C)(C)C)c1-n1cccc1.
What is the InChIKey of methyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate?
The InChIKey is OGHYMDXMHRXLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S2/c1-14(2,3)21(17,18)10-9-20-12(13(16)19-4)11(10)15-7-5-6-8-15/h5-9H,1-4H3.
What are the key properties of methyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate?
methyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 2819505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).