2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid

C20H23N3O6S2 — CID 4851594

IUPAC2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
SMILESC=CCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C20H23N3O6S2/c1-3-8-23-18(25)15-6-5-13(19(26)27)10-16(15)21-20(23)30-11-17(24)22(4-2)14-7-9-31(28,29)12-14/h3,5-6,10,14H,1,4,7-9,11-12H2,2H3,(H,26,27)
InChIKeyQSNYWJTVXVZPNJ-UHFFFAOYSA-N
MW465.55 g/mol
LogP1.41
Rot. Bonds8

About 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid

2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid (PubChem CID 4851594) has the molecular formula C20H23N3O6S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
PubChem CID4851594
Molecular FormulaC20H23N3O6S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC Name2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
SMILESC=CCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C20H23N3O6S2/c1-3-8-23-18(25)15-6-5-13(19(26)27)10-16(15)21-20(23)30-11-17(24)22(4-2)14-7-9-31(28,29)12-14/h3,5-6,10,14H,1,4,7-9,11-12H2,2H3,(H,26,27)
InChIKeyQSNYWJTVXVZPNJ-UHFFFAOYSA-N
XLogP1.41
TPSA126.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid
CID 5023122
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329765
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41166002
3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 6599757
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40815048
N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 42375017
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329760
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329761
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9379466
2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4619079
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7923577
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3991950

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid (CID 4851594) is 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid.
What is the SMILES notation for 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The canonical SMILES for 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid is C=CCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nc2cc(C(=O)O)ccc2c1=O.
What is the InChIKey of 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The InChIKey is QSNYWJTVXVZPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S2/c1-3-8-23-18(25)15-6-5-13(19(26)27)10-16(15)21-20(23)30-11-17(24)22(4-2)14-7-9-31(28,29)12-14/h3,5-6,10,14H,1,4,7-9,11-12H2,2H3,(H,26,27).
What are the key properties of 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid is sourced from PubChem (CID 4851594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).