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

C20H18N5O3S- — CID 2413815

IUPAC(3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCc1ccc(-n2nnnc2SCC(=O)N2Cc3ccccc3C[C@H]2C(=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)/p-1/t17-/m0/s1
InChIKeyHCQNXDQJOBIKJE-KRWDZBQOSA-M
MW408.46 g/mol
LogP0.77
Rot. Bonds5

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

(3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 2413815) has the molecular formula C20H18N5O3S- and a molecular weight of 408.46 g/mol. Its IUPAC name is (3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID2413815
Molecular FormulaC20H18N5O3S-
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name(3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCc1ccc(-n2nnnc2SCC(=O)N2Cc3ccccc3C[C@H]2C(=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)/p-1/t17-/m0/s1
InChIKeyHCQNXDQJOBIKJE-KRWDZBQOSA-M
XLogP0.77
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 3332611
1-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 17400749
1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2616037
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37326304
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N,N-diphenylacetamide
CID 3905236
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
methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42888854
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
methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 9407681
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 31030499
3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42067106

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of (3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 2413815) is (3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for (3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for (3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is Cc1ccc(-n2nnnc2SCC(=O)N2Cc3ccccc3C[C@H]2C(=O)[O-])cc1.
What is the InChIKey of (3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is HCQNXDQJOBIKJE-KRWDZBQOSA-M. 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)/p-1/t17-/m0/s1.
What are the key properties of (3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
(3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 2413815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).