ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C18H19ClN2O4S2 — CID 34170537

IUPACethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(SC)ccc2Cl)sc(C(=O)NC)c1C
InChIInChI=1S/C18H19ClN2O4S2/c1-5-25-18(24)13-9(2)14(16(23)20-3)27-17(13)21-15(22)11-8-10(26-4)6-7-12(11)19/h6-8H,5H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyLHZAZOLCPURCQR-UHFFFAOYSA-N
MW426.95 g/mol
LogP4.22
Rot. Bonds6

About ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 34170537) has the molecular formula C18H19ClN2O4S2 and a molecular weight of 426.95 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID34170537
Molecular FormulaC18H19ClN2O4S2
Molecular Weight426.95 g/mol
Exact Mass426.05
IUPAC Nameethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(SC)ccc2Cl)sc(C(=O)NC)c1C
InChIInChI=1S/C18H19ClN2O4S2/c1-5-25-18(24)13-9(2)14(16(23)20-3)27-17(13)21-15(22)11-8-10(26-4)6-7-12(11)19/h6-8H,5H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyLHZAZOLCPURCQR-UHFFFAOYSA-N
XLogP4.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751
4-O-ethyl 2-O-methyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1327584
ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 78869946
ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55896865
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55498041
ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 46647839
ethyl 2-[(3-fluoro-4-methylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102583
ethyl 5-acetyl-2-[(2-chloro-4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 6465136
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18102561
ethyl 2-[[2-(3-fluorophenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102569
ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064615

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 34170537) is ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(SC)ccc2Cl)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is LHZAZOLCPURCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S2/c1-5-25-18(24)13-9(2)14(16(23)20-3)27-17(13)21-15(22)11-8-10(26-4)6-7-12(11)19/h6-8H,5H2,1-4H3,(H,20,23)(H,21,22).
What are the key properties of ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 426.95 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 34170537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).