methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate

C32H33N3O3S — CID 124534100

About methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate

methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate (PubChem CID 124534100) has the molecular formula C32H33N3O3S and a molecular weight of 539.70 g/mol. Its IUPAC name is methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate
• PubChem CID: 124534100
• Molecular Formula: C32H33N3O3S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.22
• IUPAC Name: methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate
• SMILES: COC(=O)c1cccc(/N=C/c2cc(C)n(-c3sc4c(c3C(=O)Nc3ccc(C)cc3)CCCC4)c2C)c1C
• InChI: InChI=1S/C32H33N3O3S/c1-19-13-15-24(16-14-19)34-30(36)29-26-9-6-7-12-28(26)39-31(29)35-20(2)17-23(22(35)4)18-33-27-11-8-10-25(21(27)3)32(37)38-5/h8,10-11,13-18H,6-7,9,12H2,1-5H3,(H,34,36)/b33-18+
• InChIKey: LMJKYQZTJABNDY-DPNNOFEESA-N
• XLogP: 7.44
• TPSA: 72.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate?

The IUPAC name of methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate (CID 124534100) is methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate.

What is the SMILES notation for methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate?

The canonical SMILES for methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate is COC(=O)c1cccc(/N=C/c2cc(C)n(-c3sc4c(c3C(=O)Nc3ccc(C)cc3)CCCC4)c2C)c1C.

What is the InChIKey of methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate?

The InChIKey is LMJKYQZTJABNDY-DPNNOFEESA-N. The full InChI is InChI=1S/C32H33N3O3S/c1-19-13-15-24(16-14-19)34-30(36)29-26-9-6-7-12-28(26)39-31(29)35-20(2)17-23(22(35)4)18-33-27-11-8-10-25(21(27)3)32(37)38-5/h8,10-11,13-18H,6-7,9,12H2,1-5H3,(H,34,36)/b33-18+.

What are the key properties of methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate?

methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate has a molecular weight of 539.70 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate is sourced from PubChem (CID 124534100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).