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

C28H31N3O5S — CID 19168435

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

ethyl 2-[[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19168435) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is ethyl 2-[[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19168435
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: ethyl 2-[[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)N/N=C\c2ccc(OCc3ccccc3)c(OC)c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C28H31N3O5S/c1-4-35-27(32)25-21-12-10-18(2)14-24(21)37-26(25)30-28(33)31-29-16-20-11-13-22(23(15-20)34-3)36-17-19-8-6-5-7-9-19/h5-9,11,13,15-16,18H,4,10,12,14,17H2,1-3H3,(H2,30,31,33)/b29-16-
• InChIKey: HTEDDOVWBBLQSA-MWLSYYOVSA-N
• XLogP: 5.79
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.79
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)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19168435) is ethyl 2-[[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)N/N=C\c2ccc(OCc3ccccc3)c(OC)c2)sc2c1CCC(C)C2.

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

The InChIKey is HTEDDOVWBBLQSA-MWLSYYOVSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-4-35-27(32)25-21-12-10-18(2)14-24(21)37-26(25)30-28(33)31-29-16-20-11-13-22(23(15-20)34-3)36-17-19-8-6-5-7-9-19/h5-9,11,13,15-16,18H,4,10,12,14,17H2,1-3H3,(H2,30,31,33)/b29-16-.

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

ethyl 2-[[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 521.64 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19168435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).