(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C14H13NO4S2 — CID 712808

IUPAC(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1S(=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)/t12-/m0/s1
InChIKeyBLLKGHBDKCMCSU-LBPRGKRZSA-N
MW323.39 g/mol
LogP1.95
Rot. Bonds3

About (3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 712808) has the molecular formula C14H13NO4S2 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID712808
Molecular FormulaC14H13NO4S2
Molecular Weight323.39 g/mol
Exact Mass323.03
IUPAC Name(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1S(=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)/t12-/m0/s1
InChIKeyBLLKGHBDKCMCSU-LBPRGKRZSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 712808) is (3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of (3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is BLLKGHBDKCMCSU-LBPRGKRZSA-N. 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)/t12-/m0/s1.
What are the key properties of (3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 712808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).