ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C22H27N3O5S — CID 4607041

IUPACethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCCCOc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(=O)OCC)C3)c1
InChIInChI=1S/C22H27N3O5S/c1-3-5-11-30-15-8-6-7-14(12-15)20(27)24-21-18(19(23)26)16-9-10-25(13-17(16)31-21)22(28)29-4-2/h6-8,12H,3-5,9-11,13H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyRWKWLRSFYHEYCA-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.79
Rot. Bonds8

About ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4607041) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID4607041
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Nameethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCCCOc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(=O)OCC)C3)c1
InChIInChI=1S/C22H27N3O5S/c1-3-5-11-30-15-8-6-7-14(12-15)20(27)24-21-18(19(23)26)16-9-10-25(13-17(16)31-21)22(28)29-4-2/h6-8,12H,3-5,9-11,13H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyRWKWLRSFYHEYCA-UHFFFAOYSA-N
XLogP3.79
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

methyl 3-carbamoyl-2-[(3-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018116
ethyl 3-carbamoyl-2-[(3,4-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4607028
ethyl 3-carbamoyl-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993493
diethyl 2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 3437323
methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018127
methyl 3-cyano-2-[(3-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993942
methyl 3-carbamoyl-2-[(3-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7588827
ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4615366
ethyl 3-carbamoyl-2-[(3,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3540276
methyl 3-carbamoyl-2-[(4-ethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7588875
ethyl 3-carbamoyl-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3320130
ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4099786

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4607041) is ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCCCOc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(=O)OCC)C3)c1.
What is the InChIKey of ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is RWKWLRSFYHEYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-3-5-11-30-15-8-6-7-14(12-15)20(27)24-21-18(19(23)26)16-9-10-25(13-17(16)31-21)22(28)29-4-2/h6-8,12H,3-5,9-11,13H2,1-2H3,(H2,23,26)(H,24,27).
What are the key properties of ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4607041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).