N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C22H14F3N5O3S — CID 60604429

IUPACN-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C22H14F3N5O3S/c23-22(24,25)12-4-6-17-16(9-12)26-20(30(17)10-13-2-1-7-33-13)28-18(31)11-3-5-14-15(8-11)27-21(34)29-19(14)32/h1-9H,10H2,(H,26,28,31)(H2,27,29,32,34)
InChIKeyWCSYQJLFHBOPOE-UHFFFAOYSA-N
MW485.45 g/mol
LogP4.85
Rot. Bonds4

About N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 60604429) has the molecular formula C22H14F3N5O3S and a molecular weight of 485.45 g/mol. Its IUPAC name is N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID60604429
Molecular FormulaC22H14F3N5O3S
Molecular Weight485.45 g/mol
Exact Mass485.08
IUPAC NameN-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C22H14F3N5O3S/c23-22(24,25)12-4-6-17-16(9-12)26-20(30(17)10-13-2-1-7-33-13)28-18(31)11-3-5-14-15(8-11)27-21(34)29-19(14)32/h1-9H,10H2,(H,26,28,31)(H2,27,29,32,34)
InChIKeyWCSYQJLFHBOPOE-UHFFFAOYSA-N
XLogP4.85
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 60604429) is N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is WCSYQJLFHBOPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O3S/c23-22(24,25)12-4-6-17-16(9-12)26-20(30(17)10-13-2-1-7-33-13)28-18(31)11-3-5-14-15(8-11)27-21(34)29-19(14)32/h1-9H,10H2,(H,26,28,31)(H2,27,29,32,34).
What are the key properties of N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 485.45 g/mol, XLogP of 4.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 60604429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).