(5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone

C14H12ClNOS — CID 116549697

IUPAC(5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESO=C(c1ccc(Cl)s1)C1Cc2ccccc2CN1
InChIInChI=1S/C14H12ClNOS/c15-13-6-5-12(18-13)14(17)11-7-9-3-1-2-4-10(9)8-16-11/h1-6,11,16H,7-8H2
InChIKeyXUQKHVQYPBAXQP-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.30
Rot. Bonds2

About (5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone

(5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (PubChem CID 116549697) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
PubChem CID116549697
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC Name(5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESO=C(c1ccc(Cl)s1)C1Cc2ccccc2CN1
InChIInChI=1S/C14H12ClNOS/c15-13-6-5-12(18-13)14(17)11-7-9-3-1-2-4-10(9)8-16-11/h1-6,11,16H,7-8H2
InChIKeyXUQKHVQYPBAXQP-UHFFFAOYSA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 174797587
1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4962026
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
(3-methylthiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 116549723
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one
CID 116549750
(5-chlorothiophen-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388486
pyridin-3-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 116549767
N-ethyl-N-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43265856
cyclopentyl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 68917458
cyclobutyl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 116549860
cyclohepten-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 106655114
(3S)-N-(2-methylpropyl)-N-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896257

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (CID 116549697) is (5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone is O=C(c1ccc(Cl)s1)C1Cc2ccccc2CN1.
What is the InChIKey of (5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The InChIKey is XUQKHVQYPBAXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS/c15-13-6-5-12(18-13)14(17)11-7-9-3-1-2-4-10(9)8-16-11/h1-6,11,16H,7-8H2.
What are the key properties of (5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
(5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone has a molecular weight of 277.78 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone is sourced from PubChem (CID 116549697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).