3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C23H27N5O2S — CID 34377315

IUPAC3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(N4CCN(C)CC4)c(C)c3)ccc2c1=O
InChIInChI=1S/C23H27N5O2S/c1-4-28-22(30)18-7-5-16(14-19(18)25-23(28)31)21(29)24-17-6-8-20(15(2)13-17)27-11-9-26(3)10-12-27/h5-8,13-14H,4,9-12H2,1-3H3,(H,24,29)(H,25,31)
InChIKeyBDYJZKXBNABJIT-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.39
Rot. Bonds4

About 3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 34377315) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID34377315
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(N4CCN(C)CC4)c(C)c3)ccc2c1=O
InChIInChI=1S/C23H27N5O2S/c1-4-28-22(30)18-7-5-16(14-19(18)25-23(28)31)21(29)24-17-6-8-20(15(2)13-17)27-11-9-26(3)10-12-27/h5-8,13-14H,4,9-12H2,1-3H3,(H,24,29)(H,25,31)
InChIKeyBDYJZKXBNABJIT-UHFFFAOYSA-N
XLogP3.39
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55523138
N-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24667542
3-benzyl-N-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5091458
3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24677303
3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24575698
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24678868
N-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 136527414
N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4245438
N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3593814
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
3-ethyl-N-(1-ethylcyclobutyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 122145152
N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55480951

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 34377315) is 3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(N4CCN(C)CC4)c(C)c3)ccc2c1=O.
What is the InChIKey of 3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is BDYJZKXBNABJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-4-28-22(30)18-7-5-16(14-19(18)25-23(28)31)21(29)24-17-6-8-20(15(2)13-17)27-11-9-26(3)10-12-27/h5-8,13-14H,4,9-12H2,1-3H3,(H,24,29)(H,25,31).
What are the key properties of 3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 34377315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).