[2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate

C32H27N3O6S — CID 87047649

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(OC)c(NC(=O)c3sc4nc(-c5ccc(C)cc5)ccc4c3N)c2)cc1
InChIInChI=1S/C32H27N3O6S/c1-18-4-6-19(7-5-18)24-14-13-23-28(33)29(42-31(23)35-24)30(37)34-25-16-21(10-15-27(25)40-3)32(38)41-17-26(36)20-8-11-22(39-2)12-9-20/h4-16H,17,33H2,1-3H3,(H,34,37)
InChIKeyNBSNQWKBWWLLMK-UHFFFAOYSA-N
MW581.65 g/mol
LogP6.16
Rot. Bonds9

About [2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate

[2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate (PubChem CID 87047649) has the molecular formula C32H27N3O6S and a molecular weight of 581.65 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate
PubChem CID87047649
Molecular FormulaC32H27N3O6S
Molecular Weight581.65 g/mol
Exact Mass581.16
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(OC)c(NC(=O)c3sc4nc(-c5ccc(C)cc5)ccc4c3N)c2)cc1
InChIInChI=1S/C32H27N3O6S/c1-18-4-6-19(7-5-18)24-14-13-23-28(33)29(42-31(23)35-24)30(37)34-25-16-21(10-15-27(25)40-3)32(38)41-17-26(36)20-8-11-22(39-2)12-9-20/h4-16H,17,33H2,1-3H3,(H,34,37)
InChIKeyNBSNQWKBWWLLMK-UHFFFAOYSA-N
XLogP6.16
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-amino-N-(2-methoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 44616017
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate
CID 87047663
3-amino-6-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1004083
[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(4-methylphenyl)methanone
CID 1004090
3-amino-N-(3-chloro-4-methoxyphenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23861199
3-amino-N-(4-bromo-2-methylphenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1004038
3-amino-N-(2-iodophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23745753
3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbohydrazide
CID 53270913
3-amino-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3165794
[2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 87047597
3-amino-N-(4-methoxy-2-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1239621
3-amino-N-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 118940972

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate (CID 87047649) is [2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate is COc1ccc(C(=O)COC(=O)c2ccc(OC)c(NC(=O)c3sc4nc(-c5ccc(C)cc5)ccc4c3N)c2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate?
The InChIKey is NBSNQWKBWWLLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O6S/c1-18-4-6-19(7-5-18)24-14-13-23-28(33)29(42-31(23)35-24)30(37)34-25-16-21(10-15-27(25)40-3)32(38)41-17-26(36)20-8-11-22(39-2)12-9-20/h4-16H,17,33H2,1-3H3,(H,34,37).
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate has a molecular weight of 581.65 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 87047649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).