2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid

C16H17N3O4S — CID 2128506

IUPAC2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
SMILESC=CCn1c(SCC(=O)N(C)C)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C16H17N3O4S/c1-4-7-19-14(21)11-6-5-10(15(22)23)8-12(11)17-16(19)24-9-13(20)18(2)3/h4-6,8H,1,7,9H2,2-3H3,(H,22,23)
InChIKeySCPPWZGCMFFJTL-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.46
Rot. Bonds6

About 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid

2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid (PubChem CID 2128506) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
PubChem CID2128506
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
SMILESC=CCn1c(SCC(=O)N(C)C)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C16H17N3O4S/c1-4-7-19-14(21)11-6-5-10(15(22)23)8-12(11)17-16(19)24-9-13(20)18(2)3/h4-6,8H,1,7,9H2,2-3H3,(H,22,23)
InChIKeySCPPWZGCMFFJTL-UHFFFAOYSA-N
XLogP1.46
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(2-(4-Oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl)acetamido)benzoic acid
CID 2999097
3-[(3-Methyl-4-oxo-2-thiazolidinylidene)amino]benzoic acid
CID 1209199
3-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052594
Methyl 3-ethyl-2-(ethylthio)-4-oxo-3,4-dihydro-7-quinazolinecarboxylate
CID 687986
Methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate
CID 3245695
9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 2394026
3-({3-Ethyl-2-[(Z)-ethylimino]-4-oxo-[1,3]thiazinane-6-carbonyl}-amino)-benzoic acid
CID 649595
4-Oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid
CID 2128508
Methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-[(2-oxo-2-phenylethyl)thio]-3,4-dihydroquinazoline-7-carboxylate
CID 3239758
Methyl 2-[(cyanomethyl)thio]-3-cyclohexyl-4-oxo-3,4-dihydroquinazoline-7-carboxylate
CID 3242863
3-Benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylic acid
CID 3957771
2-[(4-Bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
CID 4796012

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The IUPAC name of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid (CID 2128506) is 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid.
What is the SMILES notation for 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The canonical SMILES for 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid is C=CCn1c(SCC(=O)N(C)C)nc2cc(C(=O)O)ccc2c1=O.
What is the InChIKey of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The InChIKey is SCPPWZGCMFFJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-4-7-19-14(21)11-6-5-10(15(22)23)8-12(11)17-16(19)24-9-13(20)18(2)3/h4-6,8H,1,7,9H2,2-3H3,(H,22,23).
What are the key properties of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid has a molecular weight of 347.40 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid is sourced from PubChem (CID 2128506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).