propan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C17H19NO4S2 — CID 5131455

IUPACpropan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCC(C)OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C17H19NO4S2/c1-12(2)22-17(19)15-10-13-6-3-4-7-14(13)11-18(15)24(20,21)16-8-5-9-23-16/h3-9,12,15H,10-11H2,1-2H3
InChIKeyHKDSKDHGWCPJAX-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.82
Rot. Bonds4

About propan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

propan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 5131455) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is propan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID5131455
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Namepropan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCC(C)OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C17H19NO4S2/c1-12(2)22-17(19)15-10-13-6-3-4-7-14(13)11-18(15)24(20,21)16-8-5-9-23-16/h3-9,12,15H,10-11H2,1-2H3
InChIKeyHKDSKDHGWCPJAX-UHFFFAOYSA-N
XLogP2.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

SR8278
CID 53393127
2-[2-(Thiophene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 3681718
Ethyl ({[2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)acetate
CID 2937314
methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
CID 3656135
Ethyl 2-tosyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 50925116
morpholin-4-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
CID 2938448
(5R)-5-[(1R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
CID 10546675
2-(Thiophene-2-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 2793016
(3S)-2-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 712808
(s)-Ethyl 2-(5-(methylthio) thiophene-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 71505529
methyl 5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 166323813
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 5073907

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of propan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 5131455) is propan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CC(C)OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of propan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is HKDSKDHGWCPJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-12(2)22-17(19)15-10-13-6-3-4-7-14(13)11-18(15)24(20,21)16-8-5-9-23-16/h3-9,12,15H,10-11H2,1-2H3.
What are the key properties of propan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
propan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 5131455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).