[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate

C32H25N3O5S — CID 87047663

IUPAC[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1NC(=O)c1sc2nc(C)ccc2c1N
InChIInChI=1S/C32H25N3O5S/c1-17-7-11-23-28(33)29(41-31(23)34-17)30(37)35-25-15-21(10-12-27(25)39-2)32(38)40-16-26(36)20-9-8-19-13-18-5-3-4-6-22(18)24(19)14-20/h3-12,14-15H,13,16,33H2,1-2H3,(H,35,37)
InChIKeyDJPNDOZQFCEUJX-UHFFFAOYSA-N
MW563.64 g/mol
LogP6.06
Rot. Bonds7

About [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate

[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate (PubChem CID 87047663) has the molecular formula C32H25N3O5S and a molecular weight of 563.64 g/mol. Its IUPAC name is [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate
PubChem CID87047663
Molecular FormulaC32H25N3O5S
Molecular Weight563.64 g/mol
Exact Mass563.15
IUPAC Name[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1NC(=O)c1sc2nc(C)ccc2c1N
InChIInChI=1S/C32H25N3O5S/c1-17-7-11-23-28(33)29(41-31(23)34-17)30(37)35-25-15-21(10-12-27(25)39-2)32(38)40-16-26(36)20-9-8-19-13-18-5-3-4-6-22(18)24(19)14-20/h3-12,14-15H,13,16,33H2,1-2H3,(H,35,37)
InChIKeyDJPNDOZQFCEUJX-UHFFFAOYSA-N
XLogP6.06
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate with MolForge

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 3-[[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4-methoxybenzoate
CID 87047649
phenacyl 3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 19057256
[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate
CID 87047611
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2445435
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2095942
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523919
3-amino-6-methyl-N-(2-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23888932
3-amino-N-(2-methoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 44616017
3-amino-N-(3-chloro-4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 23774841
[2-(9H-fluoren-3-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2102172
[2-(4-ethoxyphenyl)-2-oxoethyl] 3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 19057251
ethyl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate
CID 23888938

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate?
The IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate (CID 87047663) is [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate.
What is the SMILES notation for [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate?
The canonical SMILES for [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1NC(=O)c1sc2nc(C)ccc2c1N.
What is the InChIKey of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate?
The InChIKey is DJPNDOZQFCEUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O5S/c1-17-7-11-23-28(33)29(41-31(23)34-17)30(37)35-25-15-21(10-12-27(25)39-2)32(38)40-16-26(36)20-9-8-19-13-18-5-3-4-6-22(18)24(19)14-20/h3-12,14-15H,13,16,33H2,1-2H3,(H,35,37).
What are the key properties of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate?
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate has a molecular weight of 563.64 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-methoxybenzoate is sourced from PubChem (CID 87047663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).