ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

About ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7905768) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol. Its IUPAC name is ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name	ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID	7905768
Molecular Formula	C31H35N3O6S
Molecular Weight	577.70 g/mol
Exact Mass	577.22
IUPAC Name	ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILES	CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)N/N=C\c3ccc(OCC)cc3)cc2)sc2c1CC[C@@H](C)C2
InChI	InChI=1S/C31H35N3O6S/c1-5-38-23-12-8-21(9-13-23)18-32-34-28(35)20(4)40-24-14-10-22(11-15-24)29(36)33-30-27(31(37)39-6-2)25-16-7-19(3)17-26(25)41-30/h8-15,18-20H,5-7,16-17H2,1-4H3,(H,33,36)(H,34,35)/b32-18-/t19-,20+/m1/s1
InChIKey	WRTLDSCJJQHDLD-KDFMIDOHSA-N
XLogP	5.62
TPSA	115.32 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7905768) is ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)N/N=C\c3ccc(OCC)cc3)cc2)sc2c1CC[C@@H](C)C2.

What is the InChIKey of ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WRTLDSCJJQHDLD-KDFMIDOHSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-5-38-23-12-8-21(9-13-23)18-32-34-28(35)20(4)40-24-14-10-22(11-15-24)29(36)33-30-27(31(37)39-6-2)25-16-7-19(3)17-26(25)41-30/h8-15,18-20H,5-7,16-17H2,1-4H3,(H,33,36)(H,34,35)/b32-18-/t19-,20+/m1/s1.

What are the key properties of ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 577.70 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7905768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).