N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide

C19H23ClN2OS — CID 71753990

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cc2c(Cl)cccc2s1
InChIInChI=1S/C19H23ClN2OS/c20-15-6-3-8-17-14(15)11-18(24-17)19(23)21-12-13-5-4-10-22-9-2-1-7-16(13)22/h3,6,8,11,13,16H,1-2,4-5,7,9-10,12H2,(H,21,23)/t13-,16+/m0/s1
InChIKeyMEIZQZZEDORMJF-XJKSGUPXSA-N
MW362.93 g/mol
LogP4.55
Rot. Bonds3

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide (PubChem CID 71753990) has the molecular formula C19H23ClN2OS and a molecular weight of 362.93 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide
PubChem CID71753990
Molecular FormulaC19H23ClN2OS
Molecular Weight362.93 g/mol
Exact Mass362.12
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cc2c(Cl)cccc2s1
InChIInChI=1S/C19H23ClN2OS/c20-15-6-3-8-17-14(15)11-18(24-17)19(23)21-12-13-5-4-10-22-9-2-1-7-16(13)22/h3,6,8,11,13,16H,1-2,4-5,7,9-10,12H2,(H,21,23)/t13-,16+/m0/s1
InChIKeyMEIZQZZEDORMJF-XJKSGUPXSA-N
XLogP4.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.93
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide (CID 71753990) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide is O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cc2c(Cl)cccc2s1.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is MEIZQZZEDORMJF-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H23ClN2OS/c20-15-6-3-8-17-14(15)11-18(24-17)19(23)21-12-13-5-4-10-22-9-2-1-7-16(13)22/h3,6,8,11,13,16H,1-2,4-5,7,9-10,12H2,(H,21,23)/t13-,16+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 362.93 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71753990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).