5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide

C23H18F2N4O3S — CID 126737324

IUPAC5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C23H18F2N4O3S/c1-2-20(31)26-14-4-3-5-15(11-14)29-17-7-6-13(12-30)10-16(17)27-23(29)28-22(32)19-9-8-18(33-19)21(24)25/h2-11,21,30H,1,12H2,(H,26,31)(H,27,28,32)
InChIKeyGNUDYEHKYOHVET-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.89
Rot. Bonds7

About 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 126737324) has the molecular formula C23H18F2N4O3S and a molecular weight of 468.49 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID126737324
Molecular FormulaC23H18F2N4O3S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC Name5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C23H18F2N4O3S/c1-2-20(31)26-14-4-3-5-15(11-14)29-17-7-6-13(12-30)10-16(17)27-23(29)28-22(32)19-9-8-18(33-19)21(24)25/h2-11,21,30H,1,12H2,(H,26,31)(H,27,28,32)
InChIKeyGNUDYEHKYOHVET-UHFFFAOYSA-N
XLogP4.89
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 126737324) is 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1.
What is the InChIKey of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is GNUDYEHKYOHVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3S/c1-2-20(31)26-14-4-3-5-15(11-14)29-17-7-6-13(12-30)10-16(17)27-23(29)28-22(32)19-9-8-18(33-19)21(24)25/h2-11,21,30H,1,12H2,(H,26,31)(H,27,28,32).
What are the key properties of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 468.49 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126737324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).