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

C21H28N3O3S+ — CID 7166727

IUPAC5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESCC1(C)Cc2c(sc(NC(=O)CCOc3ccccc3)c2C(N)=O)C(C)(C)[NH2+]1
InChIInChI=1S/C21H27N3O3S/c1-20(2)12-14-16(18(22)26)19(28-17(14)21(3,4)24-20)23-15(25)10-11-27-13-8-6-5-7-9-13/h5-9,24H,10-12H2,1-4H3,(H2,22,26)(H,23,25)/p+1
InChIKeyFSEPZYRMKSPPFK-UHFFFAOYSA-O
MW402.54 g/mol
LogP2.39
Rot. Bonds6

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

5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (PubChem CID 7166727) has the molecular formula C21H28N3O3S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is 5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.

Molecular Properties

Compound Name5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
PubChem CID7166727
Molecular FormulaC21H28N3O3S+
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESCC1(C)Cc2c(sc(NC(=O)CCOc3ccccc3)c2C(N)=O)C(C)(C)[NH2+]1
InChIInChI=1S/C21H27N3O3S/c1-20(2)12-14-16(18(22)26)19(28-17(14)21(3,4)24-20)23-15(25)10-11-27-13-8-6-5-7-9-13/h5-9,24H,10-12H2,1-4H3,(H2,22,26)(H,23,25)/p+1
InChIKeyFSEPZYRMKSPPFK-UHFFFAOYSA-O
XLogP2.39
TPSA98.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide with MolForge

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Related Compounds

2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7163926
ethyl 5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4298798
2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7163921
2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7163930
ethyl 5,5,7,7-tetramethyl-2-(thiophene-2-carbonylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163954
ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2714648
2-[[2-[methyl(2-phenoxyethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8798018
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163952
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide
CID 7166808
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide
CID 4547145

Frequently Asked Questions

What is the IUPAC name of 5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The IUPAC name of 5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (CID 7166727) is 5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.
What is the SMILES notation for 5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The canonical SMILES for 5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is CC1(C)Cc2c(sc(NC(=O)CCOc3ccccc3)c2C(N)=O)C(C)(C)[NH2+]1.
What is the InChIKey of 5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The InChIKey is FSEPZYRMKSPPFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O3S/c1-20(2)12-14-16(18(22)26)19(28-17(14)21(3,4)24-20)23-15(25)10-11-27-13-8-6-5-7-9-13/h5-9,24H,10-12H2,1-4H3,(H2,22,26)(H,23,25)/p+1.
What are the key properties of 5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is sourced from PubChem (CID 7166727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).