methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate

C20H23N3O6S — CID 16765929

IUPACmethyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H23N3O6S/c1-8-12(20(25)29-5)13(14-15(21)17(18(22)24)30-19(14)23-8)9-6-10(26-2)16(28-4)11(7-9)27-3/h6-7,13,23H,21H2,1-5H3,(H2,22,24)
InChIKeyJOTBQNZRZAUSBB-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.46
Rot. Bonds6

About methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate

methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate (PubChem CID 16765929) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate
PubChem CID16765929
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Namemethyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H23N3O6S/c1-8-12(20(25)29-5)13(14-15(21)17(18(22)24)30-19(14)23-8)9-6-10(26-2)16(28-4)11(7-9)27-3/h6-7,13,23H,21H2,1-5H3,(H2,22,24)
InChIKeyJOTBQNZRZAUSBB-UHFFFAOYSA-N
XLogP2.46
TPSA135.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate (CID 16765929) is methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate is COC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2C1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is JOTBQNZRZAUSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-8-12(20(25)29-5)13(14-15(21)17(18(22)24)30-19(14)23-8)9-6-10(26-2)16(28-4)11(7-9)27-3/h6-7,13,23H,21H2,1-5H3,(H2,22,24).
What are the key properties of methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate?
methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 16765929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).