(E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid

C20H21NO6S — CID 1346910

IUPAC(E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCc3ccccc3C2)c1OC
InChIInChI=1S/C20H21NO6S/c1-26-17-11-14(7-8-19(22)23)12-18(20(17)27-2)28(24,25)21-10-9-15-5-3-4-6-16(15)13-21/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,23)/b8-7+
InChIKeyCBNFQUNSCJZCSK-BQYQJAHWSA-N
MW403.46 g/mol
LogP2.55
Rot. Bonds6

About (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 1346910) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID1346910
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name(E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCc3ccccc3C2)c1OC
InChIInChI=1S/C20H21NO6S/c1-26-17-11-14(7-8-19(22)23)12-18(20(17)27-2)28(24,25)21-10-9-15-5-3-4-6-16(15)13-21/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,23)/b8-7+
InChIKeyCBNFQUNSCJZCSK-BQYQJAHWSA-N
XLogP2.55
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 1346910) is (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCc3ccccc3C2)c1OC.
What is the InChIKey of (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is CBNFQUNSCJZCSK-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-26-17-11-14(7-8-19(22)23)12-18(20(17)27-2)28(24,25)21-10-9-15-5-3-4-6-16(15)13-21/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,23)/b8-7+.
What are the key properties of (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 403.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 1346910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).