ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H30ClN3O5S — CID 19168434

About ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19168434) has the molecular formula C28H30ClN3O5S and a molecular weight of 556.08 g/mol. Its IUPAC name is ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19168434
• Molecular Formula: C28H30ClN3O5S
• Molecular Weight: 556.08 g/mol
• Exact Mass: 555.16
• IUPAC Name: ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)N/N=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C28H30ClN3O5S/c1-4-36-27(33)25-20-11-9-17(2)13-24(20)38-26(25)31-28(34)32-30-15-18-10-12-22(23(14-18)35-3)37-16-19-7-5-6-8-21(19)29/h5-8,10,12,14-15,17H,4,9,11,13,16H2,1-3H3,(H2,31,32,34)/b30-15-
• InChIKey: XTCJORHWFJSKFE-MNDYBZJGSA-N
• XLogP: 6.45
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.08
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19168434) is ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)N/N=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)sc2c1CCC(C)C2.

What is the InChIKey of ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is XTCJORHWFJSKFE-MNDYBZJGSA-N. The full InChI is InChI=1S/C28H30ClN3O5S/c1-4-36-27(33)25-20-11-9-17(2)13-24(20)38-26(25)31-28(34)32-30-15-18-10-12-22(23(14-18)35-3)37-16-19-7-5-6-8-21(19)29/h5-8,10,12,14-15,17H,4,9,11,13,16H2,1-3H3,(H2,31,32,34)/b30-15-.

What are the key properties of ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 556.08 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19168434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).