3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C20H30N4O3S — CID 4218212

IUPAC3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCOCCCNC(=O)c1ccc2c(=O)n(CCN(CC)CC)c(=S)[nH]c2c1
InChIInChI=1S/C20H30N4O3S/c1-4-23(5-2)11-12-24-19(26)16-9-8-15(14-17(16)22-20(24)28)18(25)21-10-7-13-27-6-3/h8-9,14H,4-7,10-13H2,1-3H3,(H,21,25)(H,22,28)
InChIKeyDPZCBCVEJWCHIK-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.56
Rot. Bonds11

About 3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4218212) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4218212
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCOCCCNC(=O)c1ccc2c(=O)n(CCN(CC)CC)c(=S)[nH]c2c1
InChIInChI=1S/C20H30N4O3S/c1-4-23(5-2)11-12-24-19(26)16-9-8-15(14-17(16)22-20(24)28)18(25)21-10-7-13-27-6-3/h8-9,14H,4-7,10-13H2,1-3H3,(H,21,25)(H,22,28)
InChIKeyDPZCBCVEJWCHIK-UHFFFAOYSA-N
XLogP2.56
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5078345
N-[3-(diethylamino)propyl]-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3426136
N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27683039
N-(2,2-dimethoxyethyl)-3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3341841
3-[2-(diethylamino)ethyl]-N-[(1S,2R)-2-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92694759
3-[(2-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194144
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4246512
N-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46451164
diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium
CID 3426133
3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxypropyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 3508708
3-[2-(cyclohexen-1-yl)ethyl]-N-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5075940
3-ethyl-N-[2-(4-fluorophenoxy)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37361632

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4218212) is 3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCOCCCNC(=O)c1ccc2c(=O)n(CCN(CC)CC)c(=S)[nH]c2c1.
What is the InChIKey of 3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is DPZCBCVEJWCHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-4-23(5-2)11-12-24-19(26)16-9-8-15(14-17(16)22-20(24)28)18(25)21-10-7-13-27-6-3/h8-9,14H,4-7,10-13H2,1-3H3,(H,21,25)(H,22,28).
What are the key properties of 3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 406.55 g/mol, XLogP of 2.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4218212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).