N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride

C17H18Cl2N2OS2 — CID 157248969

IUPACN-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CC2CCC1N2)c1ccc(Sc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H17ClN2OS2.ClH/c18-10-1-4-12(5-2-10)22-16-8-7-15(23-16)17(21)20-14-9-11-3-6-13(14)19-11;/h1-2,4-5,7-8,11,13-14,19H,3,6,9H2,(H,20,21);1H/t11?,13?,14-;/m1./s1
InChIKeyPQSGFFQMRVQONC-CCMUJUARSA-N
MW401.38 g/mol
LogP4.60
Rot. Bonds4

About N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride

N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride (PubChem CID 157248969) has the molecular formula C17H18Cl2N2OS2 and a molecular weight of 401.38 g/mol. Its IUPAC name is N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride
PubChem CID157248969
Molecular FormulaC17H18Cl2N2OS2
Molecular Weight401.38 g/mol
Exact Mass400.02
IUPAC NameN-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CC2CCC1N2)c1ccc(Sc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H17ClN2OS2.ClH/c18-10-1-4-12(5-2-10)22-16-8-7-15(23-16)17(21)20-14-9-11-3-6-13(14)19-11;/h1-2,4-5,7-8,11,13-14,19H,3,6,9H2,(H,20,21);1H/t11?,13?,14-;/m1./s1
InChIKeyPQSGFFQMRVQONC-CCMUJUARSA-N
XLogP4.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-phenylsulfanylthiophene-2-carboxamide
CID 18535408
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(4-cyanophenyl)sulfanylthiophene-2-carboxamide
CID 18535393
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-morpholin-4-ylphenyl)sulfanylthiophene-2-carboxamide
CID 20585480
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(furan-3-ylsulfanyl)thiophene-2-carboxamide
CID 18535618
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-hydroxyphenyl)sulfanylthiophene-2-carboxamide
CID 70025508
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-chlorofuran-2-yl)sulfanylthiophene-2-carboxamide
CID 70025990
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(3-carbamoylphenyl)sulfanylthiophene-2-carboxamide
CID 18535072
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(trifluoromethyl)phenyl]sulfanylthiophene-2-carboxamide
CID 70025742
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(1,3-oxazol-5-ylsulfanyl)thiophene-2-carboxamide
CID 70025930
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanylthiophene-2-carboxamide
CID 18535213
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-sulfamoylphenyl)sulfanylthiophene-2-carboxamide
CID 70025805
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[(2-methoxy-1,3-oxazol-5-yl)sulfanyl]thiophene-2-carboxamide
CID 70026070

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride (CID 157248969) is N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride is Cl.O=C(N[C@@H]1CC2CCC1N2)c1ccc(Sc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride?
The InChIKey is PQSGFFQMRVQONC-CCMUJUARSA-N. The full InChI is InChI=1S/C17H17ClN2OS2.ClH/c18-10-1-4-12(5-2-10)22-16-8-7-15(23-16)17(21)20-14-9-11-3-6-13(14)19-11;/h1-2,4-5,7-8,11,13-14,19H,3,6,9H2,(H,20,21);1H/t11?,13?,14-;/m1./s1.
What are the key properties of N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride?
N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride has a molecular weight of 401.38 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanylthiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 157248969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).