N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H22ClN5O3S — CID 137294578

IUPACN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N(CCC)Cc3nc4cc(Cl)ccc4c(=O)[nH]3)ccc2c1=O
InChIInChI=1S/C24H22ClN5O3S/c1-3-9-29(13-20-26-19-12-15(25)6-8-16(19)21(31)28-20)22(32)14-5-7-17-18(11-14)27-24(34)30(10-4-2)23(17)33/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,27,34)(H,26,28,31)
InChIKeyDZIFIRDVERMFQJ-UHFFFAOYSA-N
MW495.99 g/mol
LogP4.19
Rot. Bonds7

About N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 137294578) has the molecular formula C24H22ClN5O3S and a molecular weight of 495.99 g/mol. Its IUPAC name is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID137294578
Molecular FormulaC24H22ClN5O3S
Molecular Weight495.99 g/mol
Exact Mass495.11
IUPAC NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N(CCC)Cc3nc4cc(Cl)ccc4c(=O)[nH]3)ccc2c1=O
InChIInChI=1S/C24H22ClN5O3S/c1-3-9-29(13-20-26-19-12-15(25)6-8-16(19)21(31)28-20)22(32)14-5-7-17-18(11-14)27-24(34)30(10-4-2)23(17)33/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,27,34)(H,26,28,31)
InChIKeyDZIFIRDVERMFQJ-UHFFFAOYSA-N
XLogP4.19
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 137278405
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3,5-dimethoxy-4-methyl-N-propylbenzamide
CID 135962428
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 78797158
(2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide
CID 135920628
(2S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide
CID 135920627
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(5-methylthiophen-2-yl)-N-propylprop-2-enamide
CID 135579923
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-methyl-N-propylfuran-2-carboxamide
CID 135904299
3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 135888519
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3,5-dimethyl-N-propyl-1,2-oxazole-4-carboxamide
CID 135583708
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-[[(2R)-oxolan-2-yl]methoxy]-N-propylbenzamide
CID 135936084
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(methylamino)-N-propylacetamide;hydrochloride
CID 137131264

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 137294578) is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)N(CCC)Cc3nc4cc(Cl)ccc4c(=O)[nH]3)ccc2c1=O.
What is the InChIKey of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is DZIFIRDVERMFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3S/c1-3-9-29(13-20-26-19-12-15(25)6-8-16(19)21(31)28-20)22(32)14-5-7-17-18(11-14)27-24(34)30(10-4-2)23(17)33/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,27,34)(H,26,28,31).
What are the key properties of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 495.99 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 137294578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).