N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H28FN3O3S2 — CID 66639584

About N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 66639584) has the molecular formula C27H28FN3O3S2 and a molecular weight of 525.67 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 66639584
• Molecular Formula: C27H28FN3O3S2
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(Nc1sc2c(c1C(=O)NN=Cc1ccc(F)cc1)CCCC2)c1cccc(CSCCCO)c1
• InChI: InChI=1S/C27H28FN3O3S2/c28-21-11-9-18(10-12-21)16-29-31-26(34)24-22-7-1-2-8-23(22)36-27(24)30-25(33)20-6-3-5-19(15-20)17-35-14-4-13-32/h3,5-6,9-12,15-16,32H,1-2,4,7-8,13-14,17H2,(H,30,33)(H,31,34)
• InChIKey: TXXMHQMYEUHJIK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 90.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 66639584) is N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1sc2c(c1C(=O)NN=Cc1ccc(F)cc1)CCCC2)c1cccc(CSCCCO)c1.

What is the InChIKey of N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is TXXMHQMYEUHJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3S2/c28-21-11-9-18(10-12-21)16-29-31-26(34)24-22-7-1-2-8-23(22)36-27(24)30-25(33)20-6-3-5-19(15-20)17-35-14-4-13-32/h3,5-6,9-12,15-16,32H,1-2,4,7-8,13-14,17H2,(H,30,33)(H,31,34).

What are the key properties of N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 525.67 g/mol, XLogP of 5.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 66639584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).