3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide

C23H29N3O4S — CID 1045586

IUPAC3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2sc3nc(C)cc(COC)c3c2N)cc1OCC
InChIInChI=1S/C23H29N3O4S/c1-5-29-17-8-7-15(12-18(17)30-6-2)9-10-25-22(27)21-20(24)19-16(13-28-4)11-14(3)26-23(19)31-21/h7-8,11-12H,5-6,9-10,13,24H2,1-4H3,(H,25,27)
InChIKeyPKLXKBCBTSXOLA-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.10
Rot. Bonds10

About 3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 1045586) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID1045586
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2sc3nc(C)cc(COC)c3c2N)cc1OCC
InChIInChI=1S/C23H29N3O4S/c1-5-29-17-8-7-15(12-18(17)30-6-2)9-10-25-22(27)21-20(24)19-16(13-28-4)11-14(3)26-23(19)31-21/h7-8,11-12H,5-6,9-10,13,24H2,1-4H3,(H,25,27)
InChIKeyPKLXKBCBTSXOLA-UHFFFAOYSA-N
XLogP4.10
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 1045586) is 3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide is CCOc1ccc(CCNC(=O)c2sc3nc(C)cc(COC)c3c2N)cc1OCC.
What is the InChIKey of 3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is PKLXKBCBTSXOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-5-29-17-8-7-15(12-18(17)30-6-2)9-10-25-22(27)21-20(24)19-16(13-28-4)11-14(3)26-23(19)31-21/h7-8,11-12H,5-6,9-10,13,24H2,1-4H3,(H,25,27).
What are the key properties of 3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 1045586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).