methyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate

C15H22N2O4S2 — CID 131702236

IUPACmethyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C15H22N2O4S2/c1-21-15(18)14-13(6-11-22-14)23(19,20)17-8-3-7-16(9-10-17)12-4-2-5-12/h6,11-12H,2-5,7-10H2,1H3
InChIKeyIKIBFFLTTBYYGU-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.78
Rot. Bonds4

About methyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate

methyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate (PubChem CID 131702236) has the molecular formula C15H22N2O4S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is methyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate
PubChem CID131702236
Molecular FormulaC15H22N2O4S2
Molecular Weight358.49 g/mol
Exact Mass358.10
IUPAC Namemethyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C15H22N2O4S2/c1-21-15(18)14-13(6-11-22-14)23(19,20)17-8-3-7-16(9-10-17)12-4-2-5-12/h6,11-12H,2-5,7-10H2,1H3
InChIKeyIKIBFFLTTBYYGU-UHFFFAOYSA-N
XLogP1.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate (CID 131702236) is methyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCCN(C2CCC2)CC1.
What is the InChIKey of methyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate?
The InChIKey is IKIBFFLTTBYYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S2/c1-21-15(18)14-13(6-11-22-14)23(19,20)17-8-3-7-16(9-10-17)12-4-2-5-12/h6,11-12H,2-5,7-10H2,1H3.
What are the key properties of methyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate?
methyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate has a molecular weight of 358.49 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylate is sourced from PubChem (CID 131702236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).