cyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate

C29H34N2O5S2 — CID 143956241

IUPACcyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate
SMILESCOC1=CCC(O)=CC=C1c1ccc2c(c1COC(=O)c1ccc(C)s1)N(C)C(=O)C(C)(C)N2.SC1CC1
InChIInChI=1S/C26H28N2O5S.C3H6S/c1-15-6-13-22(34-15)24(30)33-14-19-17(18-9-7-16(29)8-12-21(18)32-5)10-11-20-23(19)28(4)25(31)26(2,3)27-20;4-3-1-2-3/h6-7,9-13,27,29H,8,14H2,1-5H3;3-4H,1-2H2
InChIKeyDLKTXMRTUUDYSU-UHFFFAOYSA-N
MW554.73 g/mol
LogP6.42
Rot. Bonds5

About cyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate

cyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate (PubChem CID 143956241) has the molecular formula C29H34N2O5S2 and a molecular weight of 554.73 g/mol. Its IUPAC name is cyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namecyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate
PubChem CID143956241
Molecular FormulaC29H34N2O5S2
Molecular Weight554.73 g/mol
Exact Mass554.19
IUPAC Namecyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate
SMILESCOC1=CCC(O)=CC=C1c1ccc2c(c1COC(=O)c1ccc(C)s1)N(C)C(=O)C(C)(C)N2.SC1CC1
InChIInChI=1S/C26H28N2O5S.C3H6S/c1-15-6-13-22(34-15)24(30)33-14-19-17(18-9-7-16(29)8-12-21(18)32-5)10-11-20-23(19)28(4)25(31)26(2,3)27-20;4-3-1-2-3/h6-7,9-13,27,29H,8,14H2,1-5H3;3-4H,1-2H2
InChIKeyDLKTXMRTUUDYSU-UHFFFAOYSA-N
XLogP6.42
TPSA88.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze cyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The IUPAC name of cyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate (CID 143956241) is cyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate.
What is the SMILES notation for cyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The canonical SMILES for cyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate is COC1=CCC(O)=CC=C1c1ccc2c(c1COC(=O)c1ccc(C)s1)N(C)C(=O)C(C)(C)N2.SC1CC1.
What is the InChIKey of cyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The InChIKey is DLKTXMRTUUDYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S.C3H6S/c1-15-6-13-22(34-15)24(30)33-14-19-17(18-9-7-16(29)8-12-21(18)32-5)10-11-20-23(19)28(4)25(31)26(2,3)27-20;4-3-1-2-3/h6-7,9-13,27,29H,8,14H2,1-5H3;3-4H,1-2H2.
What are the key properties of cyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate?
cyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate has a molecular weight of 554.73 g/mol, XLogP of 6.42, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanethiol;[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 143956241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).