2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide

C21H28N3O3S+ — CID 7163926

IUPAC2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESCCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)[NH2+]C3(C)C)cc1
InChIInChI=1S/C21H27N3O3S/c1-6-27-13-9-7-12(8-10-13)18(26)23-19-15(17(22)25)14-11-20(2,3)24-21(4,5)16(14)28-19/h7-10,24H,6,11H2,1-5H3,(H2,22,25)(H,23,26)/p+1
InChIKeyMQHXAEVWXVRNPT-UHFFFAOYSA-O
MW402.54 g/mol
LogP2.63
Rot. Bonds5

About 2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide

2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (PubChem CID 7163926) has the molecular formula C21H28N3O3S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
PubChem CID7163926
Molecular FormulaC21H28N3O3S+
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESCCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)[NH2+]C3(C)C)cc1
InChIInChI=1S/C21H27N3O3S/c1-6-27-13-9-7-12(8-10-13)18(26)23-19-15(17(22)25)14-11-20(2,3)24-21(4,5)16(14)28-19/h7-10,24H,6,11H2,1-5H3,(H2,22,25)(H,23,26)/p+1
InChIKeyMQHXAEVWXVRNPT-UHFFFAOYSA-O
XLogP2.63
TPSA98.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The IUPAC name of 2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (CID 7163926) is 2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.
What is the SMILES notation for 2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The canonical SMILES for 2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)[NH2+]C3(C)C)cc1.
What is the InChIKey of 2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The InChIKey is MQHXAEVWXVRNPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O3S/c1-6-27-13-9-7-12(8-10-13)18(26)23-19-15(17(22)25)14-11-20(2,3)24-21(4,5)16(14)28-19/h7-10,24H,6,11H2,1-5H3,(H2,22,25)(H,23,26)/p+1.
What are the key properties of 2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is sourced from PubChem (CID 7163926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).