2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide

C25H24N2O3S2 — CID 163451784

IUPAC2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccsc2)cc2cc(C[C@@H]3CCS(=O)(=O)[C@H](c4ccccc4)C3)[nH]c12
InChIInChI=1S/C25H24N2O3S2/c26-25(28)22-14-19(18-6-8-31-15-18)12-20-13-21(27-24(20)22)10-16-7-9-32(29,30)23(11-16)17-4-2-1-3-5-17/h1-6,8,12-16,23,27H,7,9-11H2,(H2,26,28)/t16-,23-/m0/s1
InChIKeyBHFJUZBFLUPTGO-HJPURHCSSA-N
MW464.61 g/mol
LogP5.10
Rot. Bonds5

About 2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide

2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide (PubChem CID 163451784) has the molecular formula C25H24N2O3S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide
PubChem CID163451784
Molecular FormulaC25H24N2O3S2
Molecular Weight464.61 g/mol
Exact Mass464.12
IUPAC Name2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccsc2)cc2cc(C[C@@H]3CCS(=O)(=O)[C@H](c4ccccc4)C3)[nH]c12
InChIInChI=1S/C25H24N2O3S2/c26-25(28)22-14-19(18-6-8-31-15-18)12-20-13-21(27-24(20)22)10-16-7-9-32(29,30)23(11-16)17-4-2-1-3-5-17/h1-6,8,12-16,23,27H,7,9-11H2,(H2,26,28)/t16-,23-/m0/s1
InChIKeyBHFJUZBFLUPTGO-HJPURHCSSA-N
XLogP5.10
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide?
The IUPAC name of 2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide (CID 163451784) is 2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide.
What is the SMILES notation for 2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide?
The canonical SMILES for 2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide is NC(=O)c1cc(-c2ccsc2)cc2cc(C[C@@H]3CCS(=O)(=O)[C@H](c4ccccc4)C3)[nH]c12.
What is the InChIKey of 2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide?
The InChIKey is BHFJUZBFLUPTGO-HJPURHCSSA-N. The full InChI is InChI=1S/C25H24N2O3S2/c26-25(28)22-14-19(18-6-8-31-15-18)12-20-13-21(27-24(20)22)10-16-7-9-32(29,30)23(11-16)17-4-2-1-3-5-17/h1-6,8,12-16,23,27H,7,9-11H2,(H2,26,28)/t16-,23-/m0/s1.
What are the key properties of 2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide?
2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-1,1-dioxo-2-phenylthian-4-yl]methyl]-5-thiophen-3-yl-1H-indole-7-carboxamide is sourced from PubChem (CID 163451784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).