N-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C19H16BrN3O2S — CID 51127357

IUPACN-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)NC3(c4ccc(Br)cc4)CC3)ccc2c1=O
InChIInChI=1S/C19H16BrN3O2S/c1-23-17(25)14-7-2-11(10-15(14)21-18(23)26)16(24)22-19(8-9-19)12-3-5-13(20)6-4-12/h2-7,10H,8-9H2,1H3,(H,21,26)(H,22,24)
InChIKeyBRYFZDSLEDKAAD-UHFFFAOYSA-N
MW430.33 g/mol
LogP3.78
Rot. Bonds3

About N-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 51127357) has the molecular formula C19H16BrN3O2S and a molecular weight of 430.33 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID51127357
Molecular FormulaC19H16BrN3O2S
Molecular Weight430.33 g/mol
Exact Mass429.01
IUPAC NameN-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)NC3(c4ccc(Br)cc4)CC3)ccc2c1=O
InChIInChI=1S/C19H16BrN3O2S/c1-23-17(25)14-7-2-11(10-15(14)21-18(23)26)16(24)22-19(8-9-19)12-3-5-13(20)6-4-12/h2-7,10H,8-9H2,1H3,(H,21,26)(H,22,24)
InChIKeyBRYFZDSLEDKAAD-UHFFFAOYSA-N
XLogP3.78
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 53.78
H-Bond Donors ≤ 52
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-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 51127357) is N-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cn1c(=S)[nH]c2cc(C(=O)NC3(c4ccc(Br)cc4)CC3)ccc2c1=O.
What is the InChIKey of N-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is BRYFZDSLEDKAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2S/c1-23-17(25)14-7-2-11(10-15(14)21-18(23)26)16(24)22-19(8-9-19)12-3-5-13(20)6-4-12/h2-7,10H,8-9H2,1H3,(H,21,26)(H,22,24).
What are the key properties of N-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 430.33 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 51127357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).