ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

C20H19ClN2O4S — CID 17281895

IUPACethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILES[H]/N=c1\oc2ccc(Cl)cc2cc1C(=O)Nc1sc(C)c(CC)c1C(=O)OCC
InChIInChI=1S/C20H19ClN2O4S/c1-4-13-10(3)28-19(16(13)20(25)26-5-2)23-18(24)14-9-11-8-12(21)6-7-15(11)27-17(14)22/h6-9,22H,4-5H2,1-3H3,(H,23,24)/b22-17-
InChIKeyXIRWPWJDVLGAIW-XLNRJJMWSA-N
MW418.90 g/mol
LogP4.93
Rot. Bonds5

About ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 17281895) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID17281895
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Nameethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILES[H]/N=c1\oc2ccc(Cl)cc2cc1C(=O)Nc1sc(C)c(CC)c1C(=O)OCC
InChIInChI=1S/C20H19ClN2O4S/c1-4-13-10(3)28-19(16(13)20(25)26-5-2)23-18(24)14-9-11-8-12(21)6-7-15(11)27-17(14)22/h6-9,22H,4-5H2,1-3H3,(H,23,24)/b22-17-
InChIKeyXIRWPWJDVLGAIW-XLNRJJMWSA-N
XLogP4.93
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19572167
6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide
CID 19289107
ethyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 17281894
ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19572149
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4586247
6-chloro-N-(3,5-dichlorophenyl)-2-iminochromene-3-carboxamide
CID 17373603
methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19572092
6-chloro-N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-2-iminochromene-3-carboxamide
CID 19289184
ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19241021
ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 17379742
ethyl 2-[(2,6-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3442189
propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4059324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 17281895) is ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is [H]/N=c1\oc2ccc(Cl)cc2cc1C(=O)Nc1sc(C)c(CC)c1C(=O)OCC.
What is the InChIKey of ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is XIRWPWJDVLGAIW-XLNRJJMWSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-4-13-10(3)28-19(16(13)20(25)26-5-2)23-18(24)14-9-11-8-12(21)6-7-15(11)27-17(14)22/h6-9,22H,4-5H2,1-3H3,(H,23,24)/b22-17-.
What are the key properties of ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 418.90 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 17281895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).