N-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide

C19H26N2O3S2 — CID 87005765

IUPACN-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide
SMILESCCCCS(=O)(=O)N1CCCC1C(=O)NCCc1csc2ccccc12
InChIInChI=1S/C19H26N2O3S2/c1-2-3-13-26(23,24)21-12-6-8-17(21)19(22)20-11-10-15-14-25-18-9-5-4-7-16(15)18/h4-5,7,9,14,17H,2-3,6,8,10-13H2,1H3,(H,20,22)
InChIKeyDMFIVRPCCAUNNW-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.15
Rot. Bonds8

About N-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide

N-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide (PubChem CID 87005765) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide
PubChem CID87005765
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC NameN-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide
SMILESCCCCS(=O)(=O)N1CCCC1C(=O)NCCc1csc2ccccc12
InChIInChI=1S/C19H26N2O3S2/c1-2-3-13-26(23,24)21-12-6-8-17(21)19(22)20-11-10-15-14-25-18-9-5-4-7-16(15)18/h4-5,7,9,14,17H,2-3,6,8,10-13H2,1H3,(H,20,22)
InChIKeyDMFIVRPCCAUNNW-UHFFFAOYSA-N
XLogP3.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1-benzothiophen-3-yl)ethyl]cyclohexanecarboxamide
CID 87005605
1-butylsulfonyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119500648
N-(2-amino-2-phenylethyl)-1-butylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119527737
N-[2-(1-benzothiophen-3-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119296484
N-[2-(1-benzothiophen-3-yl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119296481
N-[(2-chlorophenyl)methyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240584
2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 18509091
1-[2-(1-benzothiophen-3-yl)ethyl]-3-cyclohexylurea
CID 112831578
N-(2-aminoethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 119383139
4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid
CID 43355013
(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260
1-propylsulfonyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 134057497

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide (CID 87005765) is N-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide is CCCCS(=O)(=O)N1CCCC1C(=O)NCCc1csc2ccccc12.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is DMFIVRPCCAUNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c1-2-3-13-26(23,24)21-12-6-8-17(21)19(22)20-11-10-15-14-25-18-9-5-4-7-16(15)18/h4-5,7,9,14,17H,2-3,6,8,10-13H2,1H3,(H,20,22).
What are the key properties of N-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide?
N-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 394.56 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 87005765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).