methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride

C15H19ClN2O4S2 — CID 119963499

IUPACmethyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C15H18N2O4S2.ClH/c1-21-15(18)13-14(11-5-2-3-6-12(11)22-13)23(19,20)17-9-4-7-16-8-10-17;/h2-3,5-6,16H,4,7-10H2,1H3;1H
InChIKeyCBVPFIBTOIGURM-UHFFFAOYSA-N
MW390.91 g/mol
LogP2.09
Rot. Bonds3

About methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride

methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride (PubChem CID 119963499) has the molecular formula C15H19ClN2O4S2 and a molecular weight of 390.91 g/mol. Its IUPAC name is methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
PubChem CID119963499
Molecular FormulaC15H19ClN2O4S2
Molecular Weight390.91 g/mol
Exact Mass390.05
IUPAC Namemethyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C15H18N2O4S2.ClH/c1-21-15(18)13-14(11-5-2-3-6-12(11)22-13)23(19,20)17-9-4-7-16-8-10-17;/h2-3,5-6,16H,4,7-10H2,1H3;1H
InChIKeyCBVPFIBTOIGURM-UHFFFAOYSA-N
XLogP2.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride?
The IUPAC name of methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride (CID 119963499) is methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride is COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCNCC1.Cl.
What is the InChIKey of methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride?
The InChIKey is CBVPFIBTOIGURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2.ClH/c1-21-15(18)13-14(11-5-2-3-6-12(11)22-13)23(19,20)17-9-4-7-16-8-10-17;/h2-3,5-6,16H,4,7-10H2,1H3;1H.
What are the key properties of methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride?
methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 119963499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).