N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C17H13F2N3O3S — CID 75414966

IUPACN-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCC(O)c1ccc(F)c(F)c1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C17H13F2N3O3S/c18-11-4-2-8(5-12(11)19)14(23)7-20-15(24)9-1-3-10-13(6-9)21-17(26)22-16(10)25/h1-6,14,23H,7H2,(H,20,24)(H2,21,22,25,26)
InChIKeyOHENZBBBHDCJHR-UHFFFAOYSA-N
MW377.37 g/mol
LogP2.33
Rot. Bonds4

About N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 75414966) has the molecular formula C17H13F2N3O3S and a molecular weight of 377.37 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID75414966
Molecular FormulaC17H13F2N3O3S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC NameN-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCC(O)c1ccc(F)c(F)c1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C17H13F2N3O3S/c18-11-4-2-8(5-12(11)19)14(23)7-20-15(24)9-1-3-10-13(6-9)21-17(26)22-16(10)25/h1-6,14,23H,7H2,(H,20,24)(H2,21,22,25,26)
InChIKeyOHENZBBBHDCJHR-UHFFFAOYSA-N
XLogP2.33
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 75414966) is N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(NCC(O)c1ccc(F)c(F)c1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is OHENZBBBHDCJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3S/c18-11-4-2-8(5-12(11)19)14(23)7-20-15(24)9-1-3-10-13(6-9)21-17(26)22-16(10)25/h1-6,14,23H,7H2,(H,20,24)(H2,21,22,25,26).
What are the key properties of N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 377.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 75414966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).