N-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide

C25H25ClFN3O6S2 — CID 165130313

IUPACN-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide
SMILESCCOC1=C=C(OC)C=C(N(C)S(=O)(=O)c2cc(C)sc2C(=O)Nc2cc(Cl)cc(C(=O)N(C)F)c2)C=C1
InChIInChI=1S/C25H25ClFN3O6S2/c1-6-36-20-8-7-19(13-21(14-20)35-5)30(4)38(33,34)22-9-15(2)37-23(22)24(31)28-18-11-16(10-17(26)12-18)25(32)29(3)27/h7-13H,6H2,1-5H3,(H,28,31)
InChIKeyXWBKWDWKSGSDPJ-UHFFFAOYSA-N
MW582.08 g/mol
LogP5.04
Rot. Bonds9

About N-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide

N-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide (PubChem CID 165130313) has the molecular formula C25H25ClFN3O6S2 and a molecular weight of 582.08 g/mol. Its IUPAC name is N-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide
PubChem CID165130313
Molecular FormulaC25H25ClFN3O6S2
Molecular Weight582.08 g/mol
Exact Mass581.09
IUPAC NameN-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide
SMILESCCOC1=C=C(OC)C=C(N(C)S(=O)(=O)c2cc(C)sc2C(=O)Nc2cc(Cl)cc(C(=O)N(C)F)c2)C=C1
InChIInChI=1S/C25H25ClFN3O6S2/c1-6-36-20-8-7-19(13-21(14-20)35-5)30(4)38(33,34)22-9-15(2)37-23(22)24(31)28-18-11-16(10-17(26)12-18)25(32)29(3)27/h7-13H,6H2,1-5H3,(H,28,31)
InChIKeyXWBKWDWKSGSDPJ-UHFFFAOYSA-N
XLogP5.04
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.08
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 165130274
2-hydroxyethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 176947357
(4-acetyl-3-chlorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 171728003
3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
CID 174172726
(4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 171727909
5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide
CID 165130238
5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 165130279
N-[3-(diethylcarbamoyl)phenyl]-3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 171727981
2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide
CID 176947364
N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(5-ethoxypyrimidin-2-yl)-5-methylthiophene-2-carboxamide
CID 169144478
N-(3,5-dichlorophenyl)-3,5-dimethoxy-4-methylbenzamide
CID 4830381
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-ethoxybenzamide
CID 3635933

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide (CID 165130313) is N-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide is CCOC1=C=C(OC)C=C(N(C)S(=O)(=O)c2cc(C)sc2C(=O)Nc2cc(Cl)cc(C(=O)N(C)F)c2)C=C1.
What is the InChIKey of N-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide?
The InChIKey is XWBKWDWKSGSDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O6S2/c1-6-36-20-8-7-19(13-21(14-20)35-5)30(4)38(33,34)22-9-15(2)37-23(22)24(31)28-18-11-16(10-17(26)12-18)25(32)29(3)27/h7-13H,6H2,1-5H3,(H,28,31).
What are the key properties of N-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide?
N-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide has a molecular weight of 582.08 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[fluoro(methyl)carbamoyl]phenyl]-3-[(5-ethoxy-3-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-methylsulfamoyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 165130313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).