2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H19N5O3S — CID 3332611

IUPAC2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccc(-n2nnnc2SCC(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C20H19N5O3S/c1-13-6-8-16(9-7-13)25-20(21-22-23-25)29-12-18(26)24-11-15-5-3-2-4-14(15)10-17(24)19(27)28/h2-9,17H,10-12H2,1H3,(H,27,28)
InChIKeyHCQNXDQJOBIKJE-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.10
Rot. Bonds5

About 2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 3332611) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID3332611
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccc(-n2nnnc2SCC(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C20H19N5O3S/c1-13-6-8-16(9-7-13)25-20(21-22-23-25)29-12-18(26)24-11-15-5-3-2-4-14(15)10-17(24)19(27)28/h2-9,17H,10-12H2,1H3,(H,27,28)
InChIKeyHCQNXDQJOBIKJE-UHFFFAOYSA-N
XLogP2.10
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2413815
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 52558632
1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2616037
1-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 17400749
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N,N-diphenylacetamide
CID 3905236
methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42888854
(3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 129414644
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8684591
2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43211238
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4809640
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 9407673
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2408269

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 3332611) is 2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1ccc(-n2nnnc2SCC(=O)N2Cc3ccccc3CC2C(=O)O)cc1.
What is the InChIKey of 2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is HCQNXDQJOBIKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-13-6-8-16(9-7-13)25-20(21-22-23-25)29-12-18(26)24-11-15-5-3-2-4-14(15)10-17(24)19(27)28/h2-9,17H,10-12H2,1H3,(H,27,28).
What are the key properties of 2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 409.47 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 3332611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).