3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide

C25H33N3O4S2 — CID 66747002

IUPAC3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide
SMILESC[C@@H]1CN(Cc2cc(-c3cc(C(N)=O)c4[nH]cc(C5CCS(O)(O)CC5)c4c3)cs2)C[C@H](C)O1
InChIInChI=1S/C25H33N3O4S2/c1-15-11-28(12-16(2)32-15)13-20-7-19(14-33-20)18-8-21-23(17-3-5-34(30,31)6-4-17)10-27-24(21)22(9-18)25(26)29/h7-10,14-17,27,30-31H,3-6,11-13H2,1-2H3,(H2,26,29)/t15-,16+
InChIKeyLXIVIOTZPLGKTF-IYBDPMFKSA-N
MW503.69 g/mol
LogP5.23
Rot. Bonds5

About 3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide

3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide (PubChem CID 66747002) has the molecular formula C25H33N3O4S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide
PubChem CID66747002
Molecular FormulaC25H33N3O4S2
Molecular Weight503.69 g/mol
Exact Mass503.19
IUPAC Name3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide
SMILESC[C@@H]1CN(Cc2cc(-c3cc(C(N)=O)c4[nH]cc(C5CCS(O)(O)CC5)c4c3)cs2)C[C@H](C)O1
InChIInChI=1S/C25H33N3O4S2/c1-15-11-28(12-16(2)32-15)13-20-7-19(14-33-20)18-8-21-23(17-3-5-34(30,31)6-4-17)10-27-24(21)22(9-18)25(26)29/h7-10,14-17,27,30-31H,3-6,11-13H2,1-2H3,(H2,26,29)/t15-,16+
InChIKeyLXIVIOTZPLGKTF-IYBDPMFKSA-N
XLogP5.23
TPSA111.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide (CID 66747002) is 3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide is C[C@@H]1CN(Cc2cc(-c3cc(C(N)=O)c4[nH]cc(C5CCS(O)(O)CC5)c4c3)cs2)C[C@H](C)O1.
What is the InChIKey of 3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide?
The InChIKey is LXIVIOTZPLGKTF-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H33N3O4S2/c1-15-11-28(12-16(2)32-15)13-20-7-19(14-33-20)18-8-21-23(17-3-5-34(30,31)6-4-17)10-27-24(21)22(9-18)25(26)29/h7-10,14-17,27,30-31H,3-6,11-13H2,1-2H3,(H2,26,29)/t15-,16+.
What are the key properties of 3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide?
3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide has a molecular weight of 503.69 g/mol, XLogP of 5.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 66747002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).