N-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C19H19N5O4S — CID 41262843

IUPACN-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N5O4S/c25-17(21-11-10-20-13-5-7-14(8-6-13)24(27)28)9-12-23-18(26)15-3-1-2-4-16(15)22-19(23)29/h1-8,20H,9-12H2,(H,21,25)(H,22,29)
InChIKeyIGEJMIFMBKUYAG-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.59
Rot. Bonds8

About N-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 41262843) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID41262843
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC NameN-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N5O4S/c25-17(21-11-10-20-13-5-7-14(8-6-13)24(27)28)9-12-23-18(26)15-3-1-2-4-16(15)22-19(23)29/h1-8,20H,9-12H2,(H,21,25)(H,22,29)
InChIKeyIGEJMIFMBKUYAG-UHFFFAOYSA-N
XLogP2.59
TPSA122.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
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N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
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N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 51218552
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CID 40718950
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9309082
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 27760595
N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 5161712
3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 24550650
N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 99812106

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 41262843) is N-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is IGEJMIFMBKUYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c25-17(21-11-10-20-13-5-7-14(8-6-13)24(27)28)9-12-23-18(26)15-3-1-2-4-16(15)22-19(23)29/h1-8,20H,9-12H2,(H,21,25)(H,22,29).
What are the key properties of N-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 413.46 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 41262843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).