N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide

C27H25Cl2N3O7S2 — CID 59073823

IUPACN-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide
SMILESCC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C)c2)s1)C(O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C27H25Cl2N3O7S2/c1-14-10-17(7-8-21(14)34)41(37,38)31-12-16-6-9-23(40-16)26(36)32-20(11-15(2)33)25(35)27-30-13-22(39-27)24-18(28)4-3-5-19(24)29/h3-10,13,20,25,31,34-35H,11-12H2,1-2H3,(H,32,36)/t20-,25?/m0/s1
InChIKeyFAWWNPOXNOUGAP-JINQPTGOSA-N
MW638.55 g/mol
LogP5.01
Rot. Bonds11

About N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide

N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide (PubChem CID 59073823) has the molecular formula C27H25Cl2N3O7S2 and a molecular weight of 638.55 g/mol. Its IUPAC name is N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide
PubChem CID59073823
Molecular FormulaC27H25Cl2N3O7S2
Molecular Weight638.55 g/mol
Exact Mass637.05
IUPAC NameN-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide
SMILESCC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C)c2)s1)C(O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C27H25Cl2N3O7S2/c1-14-10-17(7-8-21(14)34)41(37,38)31-12-16-6-9-23(40-16)26(36)32-20(11-15(2)33)25(35)27-30-13-22(39-27)24-18(28)4-3-5-19(24)29/h3-10,13,20,25,31,34-35H,11-12H2,1-2H3,(H,32,36)/t20-,25?/m0/s1
InChIKeyFAWWNPOXNOUGAP-JINQPTGOSA-N
XLogP5.01
TPSA158.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.55
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide (CID 59073823) is N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide is CC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C)c2)s1)C(O)c1ncc(-c2c(Cl)cccc2Cl)o1.
What is the InChIKey of N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide?
The InChIKey is FAWWNPOXNOUGAP-JINQPTGOSA-N. The full InChI is InChI=1S/C27H25Cl2N3O7S2/c1-14-10-17(7-8-21(14)34)41(37,38)31-12-16-6-9-23(40-16)26(36)32-20(11-15(2)33)25(35)27-30-13-22(39-27)24-18(28)4-3-5-19(24)29/h3-10,13,20,25,31,34-35H,11-12H2,1-2H3,(H,32,36)/t20-,25?/m0/s1.
What are the key properties of N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide?
N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide has a molecular weight of 638.55 g/mol, XLogP of 5.01, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 59073823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).