ethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate

C27H25N3O5S — CID 990684

IUPACethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccc(C(C)=O)cc3)c(N)c2c1-c1ccc(OC)cc1
InChIInChI=1S/C27H25N3O5S/c1-5-35-27(33)20-14(2)29-26-22(21(20)17-8-12-19(34-4)13-9-17)23(28)24(36-26)25(32)30-18-10-6-16(7-11-18)15(3)31/h6-13H,5,28H2,1-4H3,(H,30,32)
InChIKeyRPTNUXIJGQRVEJ-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.49
Rot. Bonds7

About ethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate

ethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate (PubChem CID 990684) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is ethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
PubChem CID990684
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Nameethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccc(C(C)=O)cc3)c(N)c2c1-c1ccc(OC)cc1
InChIInChI=1S/C27H25N3O5S/c1-5-35-27(33)20-14(2)29-26-22(21(20)17-8-12-19(34-4)13-9-17)23(28)24(36-26)25(32)30-18-10-6-16(7-11-18)15(3)31/h6-13H,5,28H2,1-4H3,(H,30,32)
InChIKeyRPTNUXIJGQRVEJ-UHFFFAOYSA-N
XLogP5.49
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate (CID 990684) is ethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccc(C(C)=O)cc3)c(N)c2c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is RPTNUXIJGQRVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-5-35-27(33)20-14(2)29-26-22(21(20)17-8-12-19(34-4)13-9-17)23(28)24(36-26)25(32)30-18-10-6-16(7-11-18)15(3)31/h6-13H,5,28H2,1-4H3,(H,30,32).
What are the key properties of ethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate?
ethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-acetylphenyl)carbamoyl]-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 990684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).