N-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide

C20H23NO3S2 — CID 163240759

IUPACN-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide
SMILESCc1cc2c(cc1C)C(=O)C(NC(=O)CCCC[C@@H]1CCSS1)=CC2=O
InChIInChI=1S/C20H23NO3S2/c1-12-9-15-16(10-13(12)2)20(24)17(11-18(15)22)21-19(23)6-4-3-5-14-7-8-25-26-14/h9-11,14H,3-8H2,1-2H3,(H,21,23)/t14-/m1/s1
InChIKeyZVRTYZAQHWMBKQ-CQSZACIVSA-N
MW389.54 g/mol
LogP4.40
Rot. Bonds6

About N-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide

N-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide (PubChem CID 163240759) has the molecular formula C20H23NO3S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide.

Molecular Properties

Compound NameN-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide
PubChem CID163240759
Molecular FormulaC20H23NO3S2
Molecular Weight389.54 g/mol
Exact Mass389.11
IUPAC NameN-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide
SMILESCc1cc2c(cc1C)C(=O)C(NC(=O)CCCC[C@@H]1CCSS1)=CC2=O
InChIInChI=1S/C20H23NO3S2/c1-12-9-15-16(10-13(12)2)20(24)17(11-18(15)22)21-19(23)6-4-3-5-14-7-8-25-26-14/h9-11,14H,3-8H2,1-2H3,(H,21,23)/t14-/m1/s1
InChIKeyZVRTYZAQHWMBKQ-CQSZACIVSA-N
XLogP4.40
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide?
The IUPAC name of N-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide (CID 163240759) is N-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide.
What is the SMILES notation for N-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide?
The canonical SMILES for N-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide is Cc1cc2c(cc1C)C(=O)C(NC(=O)CCCC[C@@H]1CCSS1)=CC2=O.
What is the InChIKey of N-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide?
The InChIKey is ZVRTYZAQHWMBKQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23NO3S2/c1-12-9-15-16(10-13(12)2)20(24)17(11-18(15)22)21-19(23)6-4-3-5-14-7-8-25-26-14/h9-11,14H,3-8H2,1-2H3,(H,21,23)/t14-/m1/s1.
What are the key properties of N-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide?
N-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide has a molecular weight of 389.54 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dimethyl-1,4-dioxonaphthalen-2-yl)-5-[(3R)-dithiolan-3-yl]pentanamide is sourced from PubChem (CID 163240759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).