N-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C17H21N3O3S3 — CID 70710625

IUPACN-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCSCC(=O)N1CCc2ccc(S(=O)(=O)N(C)Cc3nccs3)cc2C1
InChIInChI=1S/C17H21N3O3S3/c1-19(11-16-18-6-8-25-16)26(22,23)15-4-3-13-5-7-20(10-14(13)9-15)17(21)12-24-2/h3-4,6,8-9H,5,7,10-12H2,1-2H3
InChIKeyZXPUCFJKGHBQEB-UHFFFAOYSA-N
MW411.57 g/mol
LogP2.21
Rot. Bonds6

About N-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 70710625) has the molecular formula C17H21N3O3S3 and a molecular weight of 411.57 g/mol. Its IUPAC name is N-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID70710625
Molecular FormulaC17H21N3O3S3
Molecular Weight411.57 g/mol
Exact Mass411.07
IUPAC NameN-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCSCC(=O)N1CCc2ccc(S(=O)(=O)N(C)Cc3nccs3)cc2C1
InChIInChI=1S/C17H21N3O3S3/c1-19(11-16-18-6-8-25-16)26(22,23)15-4-3-13-5-7-20(10-14(13)9-15)17(21)12-24-2/h3-4,6,8-9H,5,7,10-12H2,1-2H3
InChIKeyZXPUCFJKGHBQEB-UHFFFAOYSA-N
XLogP2.21
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 70710625) is N-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CSCC(=O)N1CCc2ccc(S(=O)(=O)N(C)Cc3nccs3)cc2C1.
What is the InChIKey of N-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is ZXPUCFJKGHBQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S3/c1-19(11-16-18-6-8-25-16)26(22,23)15-4-3-13-5-7-20(10-14(13)9-15)17(21)12-24-2/h3-4,6,8-9H,5,7,10-12H2,1-2H3.
What are the key properties of N-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 411.57 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-methylsulfanylacetyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 70710625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).