3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide

C31H29N3O5S — CID 177381943

IUPAC3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)c3c(N)c(C(=O)Nc4ccc(C)cc4)sc3n2)cc1OC
InChIInChI=1S/C31H29N3O5S/c1-17-6-10-20(11-7-17)33-30(35)29-28(32)27-21(18-8-12-23(36-2)25(14-18)38-4)16-22(34-31(27)40-29)19-9-13-24(37-3)26(15-19)39-5/h6-16H,32H2,1-5H3,(H,33,35)
InChIKeyMXPNIPNQCBOAGL-UHFFFAOYSA-N
MW555.66 g/mol
LogP6.81
Rot. Bonds8

About 3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 177381943) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is 3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID177381943
Molecular FormulaC31H29N3O5S
Molecular Weight555.66 g/mol
Exact Mass555.18
IUPAC Name3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)c3c(N)c(C(=O)Nc4ccc(C)cc4)sc3n2)cc1OC
InChIInChI=1S/C31H29N3O5S/c1-17-6-10-20(11-7-17)33-30(35)29-28(32)27-21(18-8-12-23(36-2)25(14-18)38-4)16-22(34-31(27)40-29)19-9-13-24(37-3)26(15-19)39-5/h6-16H,32H2,1-5H3,(H,33,35)
InChIKeyMXPNIPNQCBOAGL-UHFFFAOYSA-N
XLogP6.81
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 177381943) is 3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)c3c(N)c(C(=O)Nc4ccc(C)cc4)sc3n2)cc1OC.
What is the InChIKey of 3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is MXPNIPNQCBOAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-17-6-10-20(11-7-17)33-30(35)29-28(32)27-21(18-8-12-23(36-2)25(14-18)38-4)16-22(34-31(27)40-29)19-9-13-24(37-3)26(15-19)39-5/h6-16H,32H2,1-5H3,(H,33,35).
What are the key properties of 3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,6-bis(3,4-dimethoxyphenyl)-N-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 177381943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).