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

C14H12NO4S2- — CID 5073907

IUPAC2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C([O-])C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C14H13NO4S2/c16-14(17)12-8-10-4-1-2-5-11(10)9-15(12)21(18,19)13-6-3-7-20-13/h1-7,12H,8-9H2,(H,16,17)/p-1
InChIKeyBLLKGHBDKCMCSU-UHFFFAOYSA-M
MW322.39 g/mol
LogP0.61
Rot. Bonds3

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

2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 5073907) has the molecular formula C14H12NO4S2- and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID5073907
Molecular FormulaC14H12NO4S2-
Molecular Weight322.39 g/mol
Exact Mass322.02
IUPAC Name2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C([O-])C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C14H13NO4S2/c16-14(17)12-8-10-4-1-2-5-11(10)9-15(12)21(18,19)13-6-3-7-20-13/h1-7,12H,8-9H2,(H,16,17)/p-1
InChIKeyBLLKGHBDKCMCSU-UHFFFAOYSA-M
XLogP0.61
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 2938689
2-[2-(Thiophene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 3681718
propan-2-yl 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 5131455
N,N-dimethyl-2-(thien-2-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 5096953
(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
7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16243924
(3S)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51556995
(3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51556997
5-fluoro-2-[[4-(trifluoromethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 166321723
2-[5-(1,2,3,4-Tetrahydroisoquinoline-2-sulfonyl)thiophen-2-yl]acetic acid
CID 16227371

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 5073907) is 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is O=C([O-])C1Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is BLLKGHBDKCMCSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13NO4S2/c16-14(17)12-8-10-4-1-2-5-11(10)9-15(12)21(18,19)13-6-3-7-20-13/h1-7,12H,8-9H2,(H,16,17)/p-1.
What are the key properties of 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 5073907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).