methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate

C20H23N3O4S — CID 74824561

IUPACmethyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate
SMILESCOC(=O)C1=CC2=NC(=S)N(CC(=O)NCCC3=CCCCC3)C(=O)C2C=C1
InChIInChI=1S/C20H23N3O4S/c1-27-19(26)14-7-8-15-16(11-14)22-20(28)23(18(15)25)12-17(24)21-10-9-13-5-3-2-4-6-13/h5,7-8,11,15H,2-4,6,9-10,12H2,1H3,(H,21,24)
InChIKeyWEBJWYWDTBJBAS-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.85
Rot. Bonds6

About methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate

methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate (PubChem CID 74824561) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate
PubChem CID74824561
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Namemethyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate
SMILESCOC(=O)C1=CC2=NC(=S)N(CC(=O)NCCC3=CCCCC3)C(=O)C2C=C1
InChIInChI=1S/C20H23N3O4S/c1-27-19(26)14-7-8-15-16(11-14)22-20(28)23(18(15)25)12-17(24)21-10-9-13-5-3-2-4-6-13/h5,7-8,11,15H,2-4,6,9-10,12H2,1H3,(H,21,24)
InChIKeyWEBJWYWDTBJBAS-UHFFFAOYSA-N
XLogP1.85
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
CID 74534557
methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
CID 74824595
methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate
CID 78204917
2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 11892472
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4S)-4-(methoxymethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 95166273
2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(2-methoxyethyl)acetamide
CID 18194541
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106673045
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 2682905
methyl N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]carbamate
CID 112991092
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dioxo-3-phenylimidazolidin-1-yl)acetamide
CID 60519643
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2579989
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4R)-2,5-dioxo-4-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidin-1-yl]acetamide
CID 129326259

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate (CID 74824561) is methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate is COC(=O)C1=CC2=NC(=S)N(CC(=O)NCCC3=CCCCC3)C(=O)C2C=C1.
What is the InChIKey of methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
The InChIKey is WEBJWYWDTBJBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-27-19(26)14-7-8-15-16(11-14)22-20(28)23(18(15)25)12-17(24)21-10-9-13-5-3-2-4-6-13/h5,7-8,11,15H,2-4,6,9-10,12H2,1H3,(H,21,24).
What are the key properties of methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate is sourced from PubChem (CID 74824561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).