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

C23H25N3O3S2 — CID 118729967

IUPACethyl 2-[[4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2C)sc2c1CCCC2
InChIInChI=1S/C23H25N3O3S2/c1-4-29-22(28)18-16-7-5-6-8-17(16)30-21(18)26-20(27)19-14(3)24-23(31-19)25-15-11-9-13(2)10-12-15/h9-12H,4-8H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyNOZMIGMIAJRIDQ-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.87
Rot. Bonds6

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

ethyl 2-[[4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 118729967) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is ethyl 2-[[4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID118729967
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Nameethyl 2-[[4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2C)sc2c1CCCC2
InChIInChI=1S/C23H25N3O3S2/c1-4-29-22(28)18-16-7-5-6-8-17(16)30-21(18)26-20(27)19-14(3)24-23(31-19)25-15-11-9-13(2)10-12-15/h9-12H,4-8H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyNOZMIGMIAJRIDQ-UHFFFAOYSA-N
XLogP5.87
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 118729967) is ethyl 2-[[4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NOZMIGMIAJRIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-4-29-22(28)18-16-7-5-6-8-17(16)30-21(18)26-20(27)19-14(3)24-23(31-19)25-15-11-9-13(2)10-12-15/h9-12H,4-8H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of ethyl 2-[[4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 455.61 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 118729967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).