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

C19H19F2N3O3S — CID 78834558

IUPAC5-(cyclopropanecarbonylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide
SMILESCNC(=O)C(NC(=O)c1sc(NC(=O)C2CC2)cc1C)c1ccc(F)c(F)c1
InChIInChI=1S/C19H19F2N3O3S/c1-9-7-14(23-17(25)10-3-4-10)28-16(9)19(27)24-15(18(26)22-2)11-5-6-12(20)13(21)8-11/h5-8,10,15H,3-4H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyHTJNGEYSCPTMBI-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.90
Rot. Bonds6

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

5-(cyclopropanecarbonylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide (PubChem CID 78834558) has the molecular formula C19H19F2N3O3S and a molecular weight of 407.44 g/mol. Its IUPAC name is 5-(cyclopropanecarbonylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(cyclopropanecarbonylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide
PubChem CID78834558
Molecular FormulaC19H19F2N3O3S
Molecular Weight407.44 g/mol
Exact Mass407.11
IUPAC Name5-(cyclopropanecarbonylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide
SMILESCNC(=O)C(NC(=O)c1sc(NC(=O)C2CC2)cc1C)c1ccc(F)c(F)c1
InChIInChI=1S/C19H19F2N3O3S/c1-9-7-14(23-17(25)10-3-4-10)28-16(9)19(27)24-15(18(26)22-2)11-5-6-12(20)13(21)8-11/h5-8,10,15H,3-4H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyHTJNGEYSCPTMBI-UHFFFAOYSA-N
XLogP2.90
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropanecarbonylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of 5-(cyclopropanecarbonylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide (CID 78834558) is 5-(cyclopropanecarbonylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-(cyclopropanecarbonylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for 5-(cyclopropanecarbonylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide is CNC(=O)C(NC(=O)c1sc(NC(=O)C2CC2)cc1C)c1ccc(F)c(F)c1.
What is the InChIKey of 5-(cyclopropanecarbonylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide?
The InChIKey is HTJNGEYSCPTMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3S/c1-9-7-14(23-17(25)10-3-4-10)28-16(9)19(27)24-15(18(26)22-2)11-5-6-12(20)13(21)8-11/h5-8,10,15H,3-4H2,1-2H3,(H,22,26)(H,23,25)(H,24,27).
What are the key properties of 5-(cyclopropanecarbonylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide?
5-(cyclopropanecarbonylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide has a molecular weight of 407.44 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropanecarbonylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 78834558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).