3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide

C22H28N2O4S2 — CID 66747267

IUPAC3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
SMILESCCCOCc1cc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(O)(O)CC4)c3c2)cs1
InChIInChI=1S/C22H28N2O4S2/c1-2-5-28-12-17-8-16(13-29-17)15-9-18-20(14-3-6-30(26,27)7-4-14)11-24-21(18)19(10-15)22(23)25/h8-11,13-14,24,26-27H,2-7,12H2,1H3,(H2,23,25)
InChIKeyOTKBFWCCIPGCCL-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.55
Rot. Bonds7

About 3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide

3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide (PubChem CID 66747267) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
PubChem CID66747267
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC Name3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
SMILESCCCOCc1cc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(O)(O)CC4)c3c2)cs1
InChIInChI=1S/C22H28N2O4S2/c1-2-5-28-12-17-8-16(13-29-17)15-9-18-20(14-3-6-30(26,27)7-4-14)11-24-21(18)19(10-15)22(23)25/h8-11,13-14,24,26-27H,2-7,12H2,1H3,(H2,23,25)
InChIKeyOTKBFWCCIPGCCL-UHFFFAOYSA-N
XLogP5.55
TPSA108.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746838
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
3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746839
3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide
CID 66746456
3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746665
5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
CID 66746128
5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide
CID 25072225
5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide
CID 66746116
3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide
CID 66746181
5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
CID 66746277
3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide
CID 66746633
3-(1,1-dioxothian-4-yl)-5-[5-(ethoxymethyl)furan-2-yl]-1H-indole-7-carboxamide
CID 66747106

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide (CID 66747267) is 3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide is CCCOCc1cc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(O)(O)CC4)c3c2)cs1.
What is the InChIKey of 3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
The InChIKey is OTKBFWCCIPGCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-2-5-28-12-17-8-16(13-29-17)15-9-18-20(14-3-6-30(26,27)7-4-14)11-24-21(18)19(10-15)22(23)25/h8-11,13-14,24,26-27H,2-7,12H2,1H3,(H2,23,25).
What are the key properties of 3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide?
3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 5.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 66747267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).