3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide

C22H25ClN4O2S — CID 5078215

IUPAC3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide
SMILESCCN(CC)CCCNC(=O)c1cccc(-n2c(=S)[nH]c3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C22H25ClN4O2S/c1-3-26(4-2)12-6-11-24-20(28)15-7-5-8-17(13-15)27-21(29)18-10-9-16(23)14-19(18)25-22(27)30/h5,7-10,13-14H,3-4,6,11-12H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyZJFLCMSWUBXNTP-UHFFFAOYSA-N
MW444.99 g/mol
LogP4.16
Rot. Bonds8

About 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide

3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide (PubChem CID 5078215) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide.

Molecular Properties

Compound Name3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide
PubChem CID5078215
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide
SMILESCCN(CC)CCCNC(=O)c1cccc(-n2c(=S)[nH]c3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C22H25ClN4O2S/c1-3-26(4-2)12-6-11-24-20(28)15-7-5-8-17(13-15)27-21(29)18-10-9-16(23)14-19(18)25-22(27)30/h5,7-10,13-14H,3-4,6,11-12H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyZJFLCMSWUBXNTP-UHFFFAOYSA-N
XLogP4.16
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 4250968
N-[3-(diethylamino)propyl]-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3426136
N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5078345
3-[(2-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194144
3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4218212
3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4597377
N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112827582
N-[2-(3-chlorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27838953
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4083972
methyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289075
N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4083973
N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27884069

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide?
The IUPAC name of 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide (CID 5078215) is 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide.
What is the SMILES notation for 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide?
The canonical SMILES for 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide is CCN(CC)CCCNC(=O)c1cccc(-n2c(=S)[nH]c3cc(Cl)ccc3c2=O)c1.
What is the InChIKey of 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide?
The InChIKey is ZJFLCMSWUBXNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-3-26(4-2)12-6-11-24-20(28)15-7-5-8-17(13-15)27-21(29)18-10-9-16(23)14-19(18)25-22(27)30/h5,7-10,13-14H,3-4,6,11-12H2,1-2H3,(H,24,28)(H,25,30).
What are the key properties of 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide?
3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide has a molecular weight of 444.99 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide is sourced from PubChem (CID 5078215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).