6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide

C26H27N3O5S2 — CID 59990775

IUPAC6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide
SMILESCO[C@H]1CN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)N(C)C)c(C)sc5c4)c3s2)C[C@H]1OC
InChIInChI=1S/C26H27N3O5S2/c1-14-23(26(31)28(2)3)16-7-6-15(10-21(16)35-14)34-18-8-9-27-17-11-22(36-24(17)18)25(30)29-12-19(32-4)20(13-29)33-5/h6-11,19-20H,12-13H2,1-5H3/t19-,20+
InChIKeyXDCOXKPQQODAII-BGYRXZFFSA-N
MW525.65 g/mol
LogP4.80
Rot. Bonds6

About 6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide

6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide (PubChem CID 59990775) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide
PubChem CID59990775
Molecular FormulaC26H27N3O5S2
Molecular Weight525.65 g/mol
Exact Mass525.14
IUPAC Name6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide
SMILESCO[C@H]1CN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)N(C)C)c(C)sc5c4)c3s2)C[C@H]1OC
InChIInChI=1S/C26H27N3O5S2/c1-14-23(26(31)28(2)3)16-7-6-15(10-21(16)35-14)34-18-8-9-27-17-11-22(36-24(17)18)25(30)29-12-19(32-4)20(13-29)33-5/h6-11,19-20H,12-13H2,1-5H3/t19-,20+
InChIKeyXDCOXKPQQODAII-BGYRXZFFSA-N
XLogP4.80
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-methyl-6-(2-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)thieno[3,2-b]pyridin-7-yloxy)benzo[b]thiophene-3-carboxamide
CID 52947268
Methyl 4-[(2-ethoxycarbonyl-3-methyl-1-benzothiophen-6-yl)oxy]pyridine-2-carboxylate
CID 137646944
5-fluoro-6-[2-[(3S)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N-methylnaphthalene-1-carboxamide
CID 11213773
2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide
CID 18456581
4-fluoro-5-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide
CID 20746006
methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
CID 58207631
N-[[4-[7-[2-fluoro-4-[3-(5-methyl-1,2-oxazol-3-yl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide
CID 58207659
3-[[6-[7-[4-(3-Cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-1,3-oxazolidin-2-one
CID 58207662
N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]acetamide
CID 58207669
N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide
CID 58207710
3-[3-[4-[2-[5-[[Acetyl(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]benzamide
CID 58207745
3-[3-[4-[2-[5-[[acetyl(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide
CID 58207795

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide (CID 59990775) is 6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide is CO[C@H]1CN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)N(C)C)c(C)sc5c4)c3s2)C[C@H]1OC.
What is the InChIKey of 6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide?
The InChIKey is XDCOXKPQQODAII-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c1-14-23(26(31)28(2)3)16-7-6-15(10-21(16)35-14)34-18-8-9-27-17-11-22(36-24(17)18)25(30)29-12-19(32-4)20(13-29)33-5/h6-11,19-20H,12-13H2,1-5H3/t19-,20+.
What are the key properties of 6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide?
6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3R,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-N,N,2-trimethyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 59990775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).