(3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H26N2O4S2 — CID 53328860

IUPAC(3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)cc1
InChIInChI=1S/C26H26N2O4S2/c1-2-3-6-19-9-11-20(12-10-19)13-14-23-15-16-25(33-23)34(31,32)28-18-22-8-5-4-7-21(22)17-24(28)26(29)27-30/h4-5,7-12,15-16,24,30H,2-3,6,17-18H2,1H3,(H,27,29)/t24-/m1/s1
InChIKeyOTEWYJZEFZRZKI-XMMPIXPASA-N
MW494.64 g/mol
LogP4.11
Rot. Bonds6

About (3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 53328860) has the molecular formula C26H26N2O4S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is (3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID53328860
Molecular FormulaC26H26N2O4S2
Molecular Weight494.64 g/mol
Exact Mass494.13
IUPAC Name(3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)cc1
InChIInChI=1S/C26H26N2O4S2/c1-2-3-6-19-9-11-20(12-10-19)13-14-23-15-16-25(33-23)34(31,32)28-18-22-8-5-4-7-21(22)17-24(28)26(29)27-30/h4-5,7-12,15-16,24,30H,2-3,6,17-18H2,1H3,(H,27,29)/t24-/m1/s1
InChIKeyOTEWYJZEFZRZKI-XMMPIXPASA-N
XLogP4.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 53328860) is (3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)cc1.
What is the InChIKey of (3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OTEWYJZEFZRZKI-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26N2O4S2/c1-2-3-6-19-9-11-20(12-10-19)13-14-23-15-16-25(33-23)34(31,32)28-18-22-8-5-4-7-21(22)17-24(28)26(29)27-30/h4-5,7-12,15-16,24,30H,2-3,6,17-18H2,1H3,(H,27,29)/t24-/m1/s1.
What are the key properties of (3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53328860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).