(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C19H18ClN5OS — CID 8858909

IUPAC(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESC[C@@H](Sc1nnnn1-c1cccc(Cl)c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H18ClN5OS/c1-13(18(26)24-10-9-14-5-2-3-6-15(14)12-24)27-19-21-22-23-25(19)17-8-4-7-16(20)11-17/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyGECNTJWRFWPPNY-CYBMUJFWSA-N
MW399.91 g/mol
LogP3.38
Rot. Bonds4

About (2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 8858909) has the molecular formula C19H18ClN5OS and a molecular weight of 399.91 g/mol. Its IUPAC name is (2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID8858909
Molecular FormulaC19H18ClN5OS
Molecular Weight399.91 g/mol
Exact Mass399.09
IUPAC Name(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESC[C@@H](Sc1nnnn1-c1cccc(Cl)c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H18ClN5OS/c1-13(18(26)24-10-9-14-5-2-3-6-15(14)12-24)27-19-21-22-23-25(19)17-8-4-7-16(20)11-17/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyGECNTJWRFWPPNY-CYBMUJFWSA-N
XLogP3.38
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.91
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 18776114
N-[3-[5-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of (2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 8858909) is (2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for (2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is C[C@@H](Sc1nnnn1-c1cccc(Cl)c1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is GECNTJWRFWPPNY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18ClN5OS/c1-13(18(26)24-10-9-14-5-2-3-6-15(14)12-24)27-19-21-22-23-25(19)17-8-4-7-16(20)11-17/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 399.91 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 8858909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).