CID 154660254

C24H19BN2O4S2 — CID 154660254

IUPAC—
SMILES[B]c1ccc2c(C[C@@H](NS(=O)(=O)c3ccc(C#Cc4ccc(C)cc4)s3)C(=O)O)c[nH]c2c1
InChIInChI=1S/C24H19BN2O4S2/c1-15-2-4-16(5-3-15)6-8-19-9-11-23(32-19)33(30,31)27-22(24(28)29)12-17-14-26-21-13-18(25)7-10-20(17)21/h2-5,7,9-11,13-14,22,26-27H,12H2,1H3,(H,28,29)/t22-/m1/s1
InChIKeyWHEMEBNREROULG-JOCHJYFZSA-N
MW474.37 g/mol
LogP2.71
Rot. Bonds6

About CID 154660254

CID 154660254 (PubChem CID 154660254) has the molecular formula C24H19BN2O4S2 and a molecular weight of 474.37 g/mol.

Molecular Properties

Compound NameCID 154660254
PubChem CID154660254
Molecular FormulaC24H19BN2O4S2
Molecular Weight474.37 g/mol
Exact Mass474.09
IUPAC Name—
SMILES[B]c1ccc2c(C[C@@H](NS(=O)(=O)c3ccc(C#Cc4ccc(C)cc4)s3)C(=O)O)c[nH]c2c1
InChIInChI=1S/C24H19BN2O4S2/c1-15-2-4-16(5-3-15)6-8-19-9-11-23(32-19)33(30,31)27-22(24(28)29)12-17-14-26-21-13-18(25)7-10-20(17)21/h2-5,7,9-11,13-14,22,26-27H,12H2,1H3,(H,28,29)/t22-/m1/s1
InChIKeyWHEMEBNREROULG-JOCHJYFZSA-N
XLogP2.71
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 90260545
(2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 90260544
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,5,7-trideuterio-1H-indol-3-yl)propanoic acid
CID 46842874
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
CID 46842800
(2S)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 46842802
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 53327891
(2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 88925039
(2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid
CID 155021919
(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid
CID 58478600
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
CID 58478496
[(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid
CID 46840481
(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate
CID 59104387

Frequently Asked Questions

What is the IUPAC name of CID 154660254?
The IUPAC name of CID 154660254 (CID 154660254) is not available.
What is the SMILES notation for CID 154660254?
The canonical SMILES for CID 154660254 is [B]c1ccc2c(C[C@@H](NS(=O)(=O)c3ccc(C#Cc4ccc(C)cc4)s3)C(=O)O)c[nH]c2c1.
What is the InChIKey of CID 154660254?
The InChIKey is WHEMEBNREROULG-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H19BN2O4S2/c1-15-2-4-16(5-3-15)6-8-19-9-11-23(32-19)33(30,31)27-22(24(28)29)12-17-14-26-21-13-18(25)7-10-20(17)21/h2-5,7,9-11,13-14,22,26-27H,12H2,1H3,(H,28,29)/t22-/m1/s1.
What are the key properties of CID 154660254?
CID 154660254 has a molecular weight of 474.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154660254 is sourced from PubChem (CID 154660254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).