3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide

C28H40N4O2S2 — CID 143389589

IUPAC3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide
SMILESC=S(=O)(CC)N1CCCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(C(C)N(C)CCC)c4)cc23)CC1
InChIInChI=1S/C28H40N4O2S2/c1-6-11-31(4)19(3)26-16-22(18-35-26)21-14-23-25(17-30-27(23)24(15-21)28(29)33)20-9-8-12-32(13-10-20)36(5,34)7-2/h14-20,30H,5-13H2,1-4H3,(H2,29,33)
InChIKeyYFWPCHMTERNIPK-UHFFFAOYSA-N
MW528.79 g/mol
LogP5.62
Rot. Bonds9

About 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide

3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide (PubChem CID 143389589) has the molecular formula C28H40N4O2S2 and a molecular weight of 528.79 g/mol. Its IUPAC name is 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide
PubChem CID143389589
Molecular FormulaC28H40N4O2S2
Molecular Weight528.79 g/mol
Exact Mass528.26
IUPAC Name3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide
SMILESC=S(=O)(CC)N1CCCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(C(C)N(C)CCC)c4)cc23)CC1
InChIInChI=1S/C28H40N4O2S2/c1-6-11-31(4)19(3)26-16-22(18-35-26)21-14-23-25(17-30-27(23)24(15-21)28(29)33)20-9-8-12-32(13-10-20)36(5,34)7-2/h14-20,30H,5-13H2,1-4H3,(H2,29,33)
InChIKeyYFWPCHMTERNIPK-UHFFFAOYSA-N
XLogP5.62
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide (CID 143389589) is 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide is C=S(=O)(CC)N1CCCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(C(C)N(C)CCC)c4)cc23)CC1.
What is the InChIKey of 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide?
The InChIKey is YFWPCHMTERNIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2S2/c1-6-11-31(4)19(3)26-16-22(18-35-26)21-14-23-25(17-30-27(23)24(15-21)28(29)33)20-9-8-12-32(13-10-20)36(5,34)7-2/h14-20,30H,5-13H2,1-4H3,(H2,29,33).
What are the key properties of 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide?
3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide has a molecular weight of 528.79 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 143389589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).