7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C23H26N6O3S — CID 140720750

IUPAC7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCCC1(C(=O)N(C)OC)CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OC)c23)C1
InChIInChI=1S/C23H26N6O3S/c1-5-23(22(30)29(2)32-4)7-6-14-18(10-23)33-21-19(14)20(24-12-25-21)27-16-8-13-11-26-28-15(13)9-17(16)31-3/h8-9,11-12H,5-7,10H2,1-4H3,(H,26,28)(H,24,25,27)
InChIKeyGJWAIZCGPBUXOQ-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.22
Rot. Bonds6

About 7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 140720750) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID140720750
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCCC1(C(=O)N(C)OC)CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OC)c23)C1
InChIInChI=1S/C23H26N6O3S/c1-5-23(22(30)29(2)32-4)7-6-14-18(10-23)33-21-19(14)20(24-12-25-21)27-16-8-13-11-26-28-15(13)9-17(16)31-3/h8-9,11-12H,5-7,10H2,1-4H3,(H,26,28)(H,24,25,27)
InChIKeyGJWAIZCGPBUXOQ-UHFFFAOYSA-N
XLogP4.22
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7S)-7-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 90317290
(7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 144675956
(7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 144675944
7-ethyl-4-(2-methoxy-4,5-dimethylanilino)-N-(2-methoxyethyl)-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123287299
[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-ethyl-N-methylcarbamate
CID 121408438
4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123343401
(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096422
3-[(6-methoxy-1H-indazol-5-yl)amino]-N-[2-[(6-methoxy-1H-indazol-5-yl)amino]ethyl]-N-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
CID 118553285
[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096388
N-cyclopropyl-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90034036
[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-propan-2-ylcarbamate
CID 121408479
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015375

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 140720750) is 7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CCC1(C(=O)N(C)OC)CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OC)c23)C1.
What is the InChIKey of 7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is GJWAIZCGPBUXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-5-23(22(30)29(2)32-4)7-6-14-18(10-23)33-21-19(14)20(24-12-25-21)27-16-8-13-11-26-28-15(13)9-17(16)31-3/h8-9,11-12H,5-7,10H2,1-4H3,(H,26,28)(H,24,25,27).
What are the key properties of 7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 140720750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).