methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C22H22N2O5S2 — CID 52638589

IUPACmethyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2sc(NC(=O)c3ccco3)cc2C)sc2c1CCCCC2
InChIInChI=1S/C22H22N2O5S2/c1-12-11-16(23-19(25)14-8-6-10-29-14)31-18(12)20(26)24-21-17(22(27)28-2)13-7-4-3-5-9-15(13)30-21/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyXZHRAJVDUIOUAP-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.27
Rot. Bonds5

About methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 52638589) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID52638589
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Namemethyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2sc(NC(=O)c3ccco3)cc2C)sc2c1CCCCC2
InChIInChI=1S/C22H22N2O5S2/c1-12-11-16(23-19(25)14-8-6-10-29-14)31-18(12)20(26)24-21-17(22(27)28-2)13-7-4-3-5-9-15(13)30-21/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyXZHRAJVDUIOUAP-UHFFFAOYSA-N
XLogP5.27
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508312
dimethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 843075
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2077563
methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(furan-2-carbonylamino)propan-2-yl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 1046773
methyl 2-[[2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]oxymethyl]furan-3-carboxylate
CID 24622343
methyl 6-ethyl-2-(furan-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3259531
methyl 2-(furan-2-carbonylamino)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 1130436
ethyl N-[2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521529
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
methyl 2-(furan-2-carbonylamino)-4-methyl-5-[(4-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1131163

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 52638589) is methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2sc(NC(=O)c3ccco3)cc2C)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is XZHRAJVDUIOUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-12-11-16(23-19(25)14-8-6-10-29-14)31-18(12)20(26)24-21-17(22(27)28-2)13-7-4-3-5-9-15(13)30-21/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 52638589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).