5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide

C22H18ClF2N3O3S — CID 55824725

IUPAC5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide
SMILESCNC(=O)C(NC(=O)c1sc(NC(=O)c2ccccc2Cl)cc1C)c1ccc(F)c(F)c1
InChIInChI=1S/C22H18ClF2N3O3S/c1-11-9-17(27-20(29)13-5-3-4-6-14(13)23)32-19(11)22(31)28-18(21(30)26-2)12-7-8-15(24)16(25)10-12/h3-10,18H,1-2H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeyOGSJIQGGOJSADX-UHFFFAOYSA-N
MW477.92 g/mol
LogP4.46
Rot. Bonds6

About 5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide

5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide (PubChem CID 55824725) has the molecular formula C22H18ClF2N3O3S and a molecular weight of 477.92 g/mol. Its IUPAC name is 5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide
PubChem CID55824725
Molecular FormulaC22H18ClF2N3O3S
Molecular Weight477.92 g/mol
Exact Mass477.07
IUPAC Name5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide
SMILESCNC(=O)C(NC(=O)c1sc(NC(=O)c2ccccc2Cl)cc1C)c1ccc(F)c(F)c1
InChIInChI=1S/C22H18ClF2N3O3S/c1-11-9-17(27-20(29)13-5-3-4-6-14(13)23)32-19(11)22(31)28-18(21(30)26-2)12-7-8-15(24)16(25)10-12/h3-10,18H,1-2H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeyOGSJIQGGOJSADX-UHFFFAOYSA-N
XLogP4.46
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of 5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide (CID 55824725) is 5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide is CNC(=O)C(NC(=O)c1sc(NC(=O)c2ccccc2Cl)cc1C)c1ccc(F)c(F)c1.
What is the InChIKey of 5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide?
The InChIKey is OGSJIQGGOJSADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O3S/c1-11-9-17(27-20(29)13-5-3-4-6-14(13)23)32-19(11)22(31)28-18(21(30)26-2)12-7-8-15(24)16(25)10-12/h3-10,18H,1-2H3,(H,26,30)(H,27,29)(H,28,31).
What are the key properties of 5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide?
5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide has a molecular weight of 477.92 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorobenzoyl)amino]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 55824725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).