methyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H27N3O3S2 — CID 23772051

IUPACmethyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2sc3nc(C)ccc3c2N)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C23H27N3O3S2/c1-11-6-8-14-17(24)18(31-20(14)25-11)19(27)26-21-16(22(28)29-5)13-9-7-12(23(2,3)4)10-15(13)30-21/h6,8,12H,7,9-10,24H2,1-5H3,(H,26,27)
InChIKeyZTPFNXRQRVEEMR-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.44
Rot. Bonds3

About methyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23772051) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is methyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23772051
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Namemethyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2sc3nc(C)ccc3c2N)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C23H27N3O3S2/c1-11-6-8-14-17(24)18(31-20(14)25-11)19(27)26-21-16(22(28)29-5)13-9-7-12(23(2,3)4)10-15(13)30-21/h6,8,12H,7,9-10,24H2,1-5H3,(H,26,27)
InChIKeyZTPFNXRQRVEEMR-UHFFFAOYSA-N
XLogP5.44
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 26869815
3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23916871
methyl (6R)-6-tert-butyl-2-[(3,5-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1008730
methyl 6-tert-butyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862744
methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1038085
methyl 2-[(2-aminoacetyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82034070
ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2898618
3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23944847
ethyl 6-tert-butyl-2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5112545
methyl 6-tert-butyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4188526
ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23914243
methyl 6-tert-butyl-2-[[4-(2-hydroxyethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 139391395

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23772051) is methyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2sc3nc(C)ccc3c2N)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZTPFNXRQRVEEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-11-6-8-14-17(24)18(31-20(14)25-11)19(27)26-21-16(22(28)29-5)13-9-7-12(23(2,3)4)10-15(13)30-21/h6,8,12H,7,9-10,24H2,1-5H3,(H,26,27).
What are the key properties of methyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 457.62 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23772051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).