3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide

C15H16Cl2N2OS — CID 119537076

IUPAC3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCC1CCNC1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C15H16Cl2N2OS/c16-10-1-2-11-12(7-10)21-14(13(11)17)15(20)19-6-4-9-3-5-18-8-9/h1-2,7,9,18H,3-6,8H2,(H,19,20)
InChIKeyOLUMVFKGNVVPPZ-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.94
Rot. Bonds4

About 3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide

3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 119537076) has the molecular formula C15H16Cl2N2OS and a molecular weight of 343.28 g/mol. Its IUPAC name is 3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide
PubChem CID119537076
Molecular FormulaC15H16Cl2N2OS
Molecular Weight343.28 g/mol
Exact Mass342.04
IUPAC Name3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCC1CCNC1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C15H16Cl2N2OS/c16-10-1-2-11-12(7-10)21-14(13(11)17)15(20)19-6-4-9-3-5-18-8-9/h1-2,7,9,18H,3-6,8H2,(H,19,20)
InChIKeyOLUMVFKGNVVPPZ-UHFFFAOYSA-N
XLogP3.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dichloro-N-(2-piperidin-3-ylethyl)-1-benzothiophene-2-carboxamide
CID 119558468
3-chloro-N-(2-piperidin-3-ylethyl)-1-benzothiophene-2-carboxamide
CID 126786471
3,6-dichloro-N-piperidin-4-yl-1-benzothiophene-2-carboxamide
CID 119389377
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119408040
1-(2,5-dichlorophenyl)-3-(2-pyrrolidin-3-ylethyl)urea
CID 63624344
4-chloro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63630238
N-(2-amino-2-oxoethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 60675704
5-chloro-3-methyl-N-(2-pyrrolidin-3-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119535509
N-(8-azabicyclo[3.2.1]octan-3-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 119458580
2-chloro-4,5-difluoro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536489
2,5-dibromo-N-(2-pyrrolidin-3-ylethyl)thiophene-3-carboxamide;hydrochloride
CID 119536966

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide (CID 119537076) is 3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide is O=C(NCCC1CCNC1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is OLUMVFKGNVVPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2OS/c16-10-1-2-11-12(7-10)21-14(13(11)17)15(20)19-6-4-9-3-5-18-8-9/h1-2,7,9,18H,3-6,8H2,(H,19,20).
What are the key properties of 3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 343.28 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 119537076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).