ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H20N2O4S — CID 19572149

IUPACethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILES[H]/N=c1\oc2ccccc2cc1C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2
InChIInChI=1S/C21H20N2O4S/c1-2-26-21(25)17-13-8-4-6-10-16(13)28-20(17)23-19(24)14-11-12-7-3-5-9-15(12)27-18(14)22/h3,5,7,9,11,22H,2,4,6,8,10H2,1H3,(H,23,24)/b22-18-
InChIKeyABWCTEQNJUDIIJ-PYCFMQQDSA-N
MW396.47 g/mol
LogP4.28
Rot. Bonds4

About ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19572149) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19572149
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Nameethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILES[H]/N=c1\oc2ccccc2cc1C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2
InChIInChI=1S/C21H20N2O4S/c1-2-26-21(25)17-13-8-4-6-10-16(13)28-20(17)23-19(24)14-11-12-7-3-5-9-15(12)27-18(14)22/h3,5,7,9,11,22H,2,4,6,8,10H2,1H3,(H,23,24)/b22-18-
InChIKeyABWCTEQNJUDIIJ-PYCFMQQDSA-N
XLogP4.28
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-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

ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19572167
ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 56837479
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23767990
methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19572131
methyl 2-[(2-imino-8-methoxychromene-3-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19572171
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875
ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19572098
ethyl 2-[(4-oxochromene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2339438
ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 6966081
4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzene-1,3-dicarboxylate
CID 7386524
ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18876068

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19572149) is ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is [H]/N=c1\oc2ccccc2cc1C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2.
What is the InChIKey of ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ABWCTEQNJUDIIJ-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-2-26-21(25)17-13-8-4-6-10-16(13)28-20(17)23-19(24)14-11-12-7-3-5-9-15(12)27-18(14)22/h3,5,7,9,11,22H,2,4,6,8,10H2,1H3,(H,23,24)/b22-18-.
What are the key properties of ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19572149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).