N-[2-[6,8-bis(sulfanyl)octanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

C28H38N2O4S2 — CID 11005957

About N-[2-[6,8-bis(sulfanyl)octanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

N-[2-[6,8-bis(sulfanyl)octanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (PubChem CID 11005957) has the molecular formula C28H38N2O4S2 and a molecular weight of 530.76 g/mol. Its IUPAC name is N-[2-[6,8-bis(sulfanyl)octanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[6,8-bis(sulfanyl)octanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
• PubChem CID: 11005957
• Molecular Formula: C28H38N2O4S2
• Molecular Weight: 530.76 g/mol
• Exact Mass: 530.23
• IUPAC Name: N-[2-[6,8-bis(sulfanyl)octanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)Nc1ccccc1NC(=O)CCCCC(S)CCS)O2
• InChI: InChI=1S/C28H38N2O4S2/c1-17-18(2)26-21(19(3)25(17)32)13-15-28(4,34-26)27(33)30-23-11-7-6-10-22(23)29-24(31)12-8-5-9-20(36)14-16-35/h6-7,10-11,20,32,35-36H,5,8-9,12-16H2,1-4H3,(H,29,31)(H,30,33)
• InChIKey: IUHNNPGWGWCELB-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 87.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.76
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[6,8-bis(sulfanyl)octanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?

The IUPAC name of N-[2-[6,8-bis(sulfanyl)octanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (CID 11005957) is N-[2-[6,8-bis(sulfanyl)octanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.

What is the SMILES notation for N-[2-[6,8-bis(sulfanyl)octanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?

The canonical SMILES for N-[2-[6,8-bis(sulfanyl)octanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)Nc1ccccc1NC(=O)CCCCC(S)CCS)O2.

What is the InChIKey of N-[2-[6,8-bis(sulfanyl)octanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?

The InChIKey is IUHNNPGWGWCELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4S2/c1-17-18(2)26-21(19(3)25(17)32)13-15-28(4,34-26)27(33)30-23-11-7-6-10-22(23)29-24(31)12-8-5-9-20(36)14-16-35/h6-7,10-11,20,32,35-36H,5,8-9,12-16H2,1-4H3,(H,29,31)(H,30,33).

What are the key properties of N-[2-[6,8-bis(sulfanyl)octanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?

N-[2-[6,8-bis(sulfanyl)octanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide has a molecular weight of 530.76 g/mol, XLogP of 6.16, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6,8-bis(sulfanyl)octanoylamino]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is sourced from PubChem (CID 11005957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).