CID 71268580

C25H33NNaO5S — CID 71268580

IUPAC—
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CSC(C)(C)C.[Na]
InChIInChI=1S/C25H33NO5S.Na/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7;/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28);
InChIKeyXITXYPWUKORJNQ-UHFFFAOYSA-N
MW482.60 g/mol
LogP5.75
Rot. Bonds8

About CID 71268580

CID 71268580 (PubChem CID 71268580) has the molecular formula C25H33NNaO5S and a molecular weight of 482.60 g/mol.

Molecular Properties

Compound NameCID 71268580
PubChem CID71268580
Molecular FormulaC25H33NNaO5S
Molecular Weight482.60 g/mol
Exact Mass482.20
IUPAC Name—
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CSC(C)(C)C.[Na]
InChIInChI=1S/C25H33NO5S.Na/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7;/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28);
InChIKeyXITXYPWUKORJNQ-UHFFFAOYSA-N
XLogP5.75
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid
CID 46208770
2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid
CID 44599319
2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 66662158
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid
CID 66875617
2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 66662151
methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 86677222
2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid
CID 44600918
methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate
CID 58372819
2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid
CID 44601406
2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid
CID 89107575
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117451386

Frequently Asked Questions

What is the IUPAC name of CID 71268580?
The IUPAC name of CID 71268580 (CID 71268580) is not available.
What is the SMILES notation for CID 71268580?
The canonical SMILES for CID 71268580 is COc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CSC(C)(C)C.[Na].
What is the InChIKey of CID 71268580?
The InChIKey is XITXYPWUKORJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5S.Na/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7;/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28);.
What are the key properties of CID 71268580?
CID 71268580 has a molecular weight of 482.60 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71268580 is sourced from PubChem (CID 71268580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).