ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

C27H27N3O3S2 — CID 23830042

IUPACethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2sc3nc(CC(C)C)ccc3c2N)sc2c1CCc1ccccc1-2
InChIInChI=1S/C27H27N3O3S2/c1-4-33-27(32)20-18-11-9-15-7-5-6-8-17(15)22(18)34-26(20)30-24(31)23-21(28)19-12-10-16(13-14(2)3)29-25(19)35-23/h5-8,10,12,14H,4,9,11,13,28H2,1-3H3,(H,30,31)
InChIKeyGNBODIXZWCUQBJ-UHFFFAOYSA-N
MW505.67 g/mol
LogP6.33
Rot. Bonds6

About ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (PubChem CID 23830042) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
PubChem CID23830042
Molecular FormulaC27H27N3O3S2
Molecular Weight505.67 g/mol
Exact Mass505.15
IUPAC Nameethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2sc3nc(CC(C)C)ccc3c2N)sc2c1CCc1ccccc1-2
InChIInChI=1S/C27H27N3O3S2/c1-4-33-27(32)20-18-11-9-15-7-5-6-8-17(15)22(18)34-26(20)30-24(31)23-21(28)19-12-10-16(13-14(2)3)29-25(19)35-23/h5-8,10,12,14H,4,9,11,13,28H2,1-3H3,(H,30,31)
InChIKeyGNBODIXZWCUQBJ-UHFFFAOYSA-N
XLogP6.33
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate
CID 23944860
ethyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate
CID 23888938
methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23858349
ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 23745636
ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23973069
methyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 23745635
ethyl 2-[(3-amino-6-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23970102
3-amino-N-(4-benzoylphenyl)-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23832664
3-amino-N-(4-ethoxyphenyl)-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23745634
ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23914225
[1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23916381
3-amino-6-(2-methylpropyl)-N-(2-methylquinolin-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23942272

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The IUPAC name of ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (CID 23830042) is ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is CCOC(=O)c1c(NC(=O)c2sc3nc(CC(C)C)ccc3c2N)sc2c1CCc1ccccc1-2.
What is the InChIKey of ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The InChIKey is GNBODIXZWCUQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-4-33-27(32)20-18-11-9-15-7-5-6-8-17(15)22(18)34-26(20)30-24(31)23-21(28)19-12-10-16(13-14(2)3)29-25(19)35-23/h5-8,10,12,14H,4,9,11,13,28H2,1-3H3,(H,30,31).
What are the key properties of ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate has a molecular weight of 505.67 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is sourced from PubChem (CID 23830042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).