ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate

C27H27ClN2O3S — CID 110503901

IUPACethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1c(C)c2cc(Cl)ccc2n1CC
InChIInChI=1S/C27H27ClN2O3S/c1-6-30-22-11-10-19(28)13-20(22)17(5)24(30)25(31)29-26-23(27(32)33-7-2)21(14-34-26)18-9-8-15(3)16(4)12-18/h8-14H,6-7H2,1-5H3,(H,29,31)
InChIKeyHTAKLPNVEZHBEH-UHFFFAOYSA-N
MW495.04 g/mol
LogP7.40
Rot. Bonds6

About ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate

ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 110503901) has the molecular formula C27H27ClN2O3S and a molecular weight of 495.04 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
PubChem CID110503901
Molecular FormulaC27H27ClN2O3S
Molecular Weight495.04 g/mol
Exact Mass494.14
IUPAC Nameethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1c(C)c2cc(Cl)ccc2n1CC
InChIInChI=1S/C27H27ClN2O3S/c1-6-30-22-11-10-19(28)13-20(22)17(5)24(30)25(31)29-26-23(27(32)33-7-2)21(14-34-26)18-9-8-15(3)16(4)12-18/h8-14H,6-7H2,1-5H3,(H,29,31)
InChIKeyHTAKLPNVEZHBEH-UHFFFAOYSA-N
XLogP7.40
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503622
methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 110503934
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 19225743
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 4-(3,4-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 1009163
ethyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 5098755
5-chloro-N-(3-chloro-4-methylphenyl)-1-ethyl-3-methylindole-2-carboxamide
CID 110502138
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 110503820
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 110503541

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate (CID 110503901) is ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1c(C)c2cc(Cl)ccc2n1CC.
What is the InChIKey of ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is HTAKLPNVEZHBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3S/c1-6-30-22-11-10-19(28)13-20(22)17(5)24(30)25(31)29-26-23(27(32)33-7-2)21(14-34-26)18-9-8-15(3)16(4)12-18/h8-14H,6-7H2,1-5H3,(H,29,31).
What are the key properties of ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 495.04 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 110503901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).