[7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone

C22H20FN3O3S — CID 22603697

IUPAC[7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCCN1C(=O)c1cc2nccc(Oc3ccc4[nH]c(C)cc4c3F)c2s1
InChIInChI=1S/C22H20FN3O3S/c1-12-10-13-14(25-12)5-6-16(20(13)23)29-17-7-8-24-15-11-18(30-21(15)17)22(27)26-9-3-4-19(26)28-2/h5-8,10-11,19,25H,3-4,9H2,1-2H3
InChIKeyKOAZXPPTMMQHRZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.23
Rot. Bonds4

About [7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone

[7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone (PubChem CID 22603697) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is [7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone
PubChem CID22603697
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name[7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCCN1C(=O)c1cc2nccc(Oc3ccc4[nH]c(C)cc4c3F)c2s1
InChIInChI=1S/C22H20FN3O3S/c1-12-10-13-14(25-12)5-6-16(20(13)23)29-17-7-8-24-15-11-18(30-21(15)17)22(27)26-9-3-4-19(26)28-2/h5-8,10-11,19,25H,3-4,9H2,1-2H3
InChIKeyKOAZXPPTMMQHRZ-UHFFFAOYSA-N
XLogP5.23
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Thieno[3,2-b]pyridine-based inhibitor, 8d
CID 11533908
1-(4-(2-(Dimethylcarbamoyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 11540724
3-(3-Fluoro-4-{[2-(pyrrolidin-1-ylcarbonyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11671030
3-(3-Fluoro-4-{[2-(furan-3-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901715
N1-(3-fluoro-4-(2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-N3-phenylmalonamide
CID 45488051
(R)-N1-(4-(2-(3-(dimethylamino)pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-N3-phenylmalonamide
CID 45488073
N-[[3-fluoro-4-[2-(oxolane-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 56662776
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one
CID 122600582
7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86290276
N-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 86290277
N-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 86290321
N-ethyl-7-(3-{[(2-fluoro-5-methylphenyl)amino]carbonyl}phenoxy)thieno[3,2-b]pyridine-2-carboxamide
CID 86290417

Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone?
The IUPAC name of [7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone (CID 22603697) is [7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone?
The canonical SMILES for [7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone is COC1CCCN1C(=O)c1cc2nccc(Oc3ccc4[nH]c(C)cc4c3F)c2s1.
What is the InChIKey of [7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone?
The InChIKey is KOAZXPPTMMQHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-12-10-13-14(25-12)5-6-16(20(13)23)29-17-7-8-24-15-11-18(30-21(15)17)22(27)26-9-3-4-19(26)28-2/h5-8,10-11,19,25H,3-4,9H2,1-2H3.
What are the key properties of [7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone?
[7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone has a molecular weight of 425.49 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]thieno[3,2-b]pyridin-2-yl]-(2-methoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 22603697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).