N-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide

C28H31N5O3S — CID 142802092

IUPACN-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide
SMILESC#CCNC(=O)n1c(C)cc2cc(Nc3ccnc4cc(C(=O)N(CCCC)CCOC)sc34)ccc21
InChIInChI=1S/C28H31N5O3S/c1-5-7-13-32(14-15-36-4)27(34)25-18-23-26(37-25)22(10-12-29-23)31-21-8-9-24-20(17-21)16-19(3)33(24)28(35)30-11-6-2/h2,8-10,12,16-18H,5,7,11,13-15H2,1,3-4H3,(H,29,31)(H,30,35)
InChIKeyOVRYYQGJXNNMSC-UHFFFAOYSA-N
MW517.66 g/mol
LogP5.38
Rot. Bonds10

About N-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide

N-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 142802092) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide
PubChem CID142802092
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC NameN-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide
SMILESC#CCNC(=O)n1c(C)cc2cc(Nc3ccnc4cc(C(=O)N(CCCC)CCOC)sc34)ccc21
InChIInChI=1S/C28H31N5O3S/c1-5-7-13-32(14-15-36-4)27(34)25-18-23-26(37-25)22(10-12-29-23)31-21-8-9-24-20(17-21)16-19(3)33(24)28(35)30-11-6-2/h2,8-10,12,16-18H,5,7,11,13-15H2,1,3-4H3,(H,29,31)(H,30,35)
InChIKeyOVRYYQGJXNNMSC-UHFFFAOYSA-N
XLogP5.38
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-formylthieno[3,2-b]pyridin-7-yl)oxy-N-hex-2-ynyl-2-methylindole-1-carboxamide;methanol;1-methylpyrrolidine
CID 142802070
7-[(2-methyl-1H-indol-5-yl)amino]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridine-2-carboxamide
CID 91246821
5-[2-(3-hydroxy-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethylindole-1-carboxamide
CID 20746035
N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide
CID 20746080
N-methyl-N-[1-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl]acetamide
CID 22278618
N,N-bis(2-methoxyethyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 78840756
N-[1-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide
CID 10116300
N-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide
CID 123887438
2-ethyl-N-[1-(2-methoxyethyl)-2-methylindol-5-yl]-2,5-dihydropyrrole-1-carboxamide
CID 118788632
3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid
CID 120691896
1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
CID 46176084
5-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 61073233

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide (CID 142802092) is N-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide is C#CCNC(=O)n1c(C)cc2cc(Nc3ccnc4cc(C(=O)N(CCCC)CCOC)sc34)ccc21.
What is the InChIKey of N-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is OVRYYQGJXNNMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-5-7-13-32(14-15-36-4)27(34)25-18-23-26(37-25)22(10-12-29-23)31-21-8-9-24-20(17-21)16-19(3)33(24)28(35)30-11-6-2/h2,8-10,12,16-18H,5,7,11,13-15H2,1,3-4H3,(H,29,31)(H,30,35).
What are the key properties of N-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide?
N-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 517.66 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-methoxyethyl)-7-[[2-methyl-1-(prop-2-ynylcarbamoyl)indol-5-yl]amino]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 142802092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).