3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H22N2O4S2 — CID 20707826

IUPAC3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(OCCCc1cccnc1)C1Cc2ccccc2CN1S(=O)C(=O)c1cccs1
InChIInChI=1S/C23H22N2O4S2/c26-22(29-12-4-7-17-6-3-11-24-15-17)20-14-18-8-1-2-9-19(18)16-25(20)31(28)23(27)21-10-5-13-30-21/h1-3,5-6,8-11,13,15,20H,4,7,12,14,16H2
InChIKeyNYGQKTPEFDRYFS-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.55
Rot. Bonds7

About 3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 20707826) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID20707826
Molecular FormulaC23H22N2O4S2
Molecular Weight454.57 g/mol
Exact Mass454.10
IUPAC Name3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(OCCCc1cccnc1)C1Cc2ccccc2CN1S(=O)C(=O)c1cccs1
InChIInChI=1S/C23H22N2O4S2/c26-22(29-12-4-7-17-6-3-11-24-15-17)20-14-18-8-1-2-9-19(18)16-25(20)31(28)23(27)21-10-5-13-30-21/h1-3,5-6,8-11,13,15,20H,4,7,12,14,16H2
InChIKeyNYGQKTPEFDRYFS-UHFFFAOYSA-N
XLogP3.55
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 44717027
3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 9867578
3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 20707824
3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate
CID 59049326
3-pyridin-3-ylpropyl (3S)-2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70244911
2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 160789756
3-pyridin-3-ylpropyl 2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 9912285
(3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10621006
3-pyridin-3-ylpropyl (3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55937831
(6-chloro-3-pyridinyl)methyl (3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 60398303
Methyl 2-[[4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 75061476
3-Pyridin-3-ylpropyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 78844735

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 20707826) is 3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is O=C(OCCCc1cccnc1)C1Cc2ccccc2CN1S(=O)C(=O)c1cccs1.
What is the InChIKey of 3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is NYGQKTPEFDRYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c26-22(29-12-4-7-17-6-3-11-24-15-17)20-14-18-8-1-2-9-19(18)16-25(20)31(28)23(27)21-10-5-13-30-21/h1-3,5-6,8-11,13,15,20H,4,7,12,14,16H2.
What are the key properties of 3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 20707826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).