methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

C30H34N2O5S — CID 3739085

IUPACmethyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C30H34N2O5S/c1-30(2,3)19-12-15-22-24(17-19)38-28(32-25(33)16-18-10-13-20(36-4)14-11-18)26(22)27(34)31-23-9-7-6-8-21(23)29(35)37-5/h6-11,13-14,19H,12,15-17H2,1-5H3,(H,31,34)(H,32,33)
InChIKeyFKYMNPGSBBFCTM-UHFFFAOYSA-N
MW534.68 g/mol
LogP6.13
Rot. Bonds7

About methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (PubChem CID 3739085) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
PubChem CID3739085
Molecular FormulaC30H34N2O5S
Molecular Weight534.68 g/mol
Exact Mass534.22
IUPAC Namemethyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C30H34N2O5S/c1-30(2,3)19-12-15-22-24(17-19)38-28(32-25(33)16-18-10-13-20(36-4)14-11-18)26(22)27(34)31-23-9-7-6-8-21(23)29(35)37-5/h6-11,13-14,19H,12,15-17H2,1-5H3,(H,31,34)(H,32,33)
InChIKeyFKYMNPGSBBFCTM-UHFFFAOYSA-N
XLogP6.13
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3528104
6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3292412
methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 4188345
methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 4662437
methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3362127
2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3703327
6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3451626
(6S)-6-tert-butyl-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312425
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312418
methyl (6R)-2-[[2-(4-methoxyphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7923051
6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2898915
(6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6958737

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (CID 3739085) is methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The InChIKey is FKYMNPGSBBFCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-30(2,3)19-12-15-22-24(17-19)38-28(32-25(33)16-18-10-13-20(36-4)14-11-18)26(22)27(34)31-23-9-7-6-8-21(23)29(35)37-5/h6-11,13-14,19H,12,15-17H2,1-5H3,(H,31,34)(H,32,33).
What are the key properties of methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate has a molecular weight of 534.68 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 3739085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).