4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid

C21H23N3O7S — CID 53271017

IUPAC4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)c2ccncc2C(=O)O)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H23N3O7S/c1-21(2,3)31-20(29)24-8-6-12-14(10-24)32-17(15(12)19(28)30-4)23-16(25)11-5-7-22-9-13(11)18(26)27/h5,7,9H,6,8,10H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyMCUKYOFSIFPRLB-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.17
Rot. Bonds4

About 4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid

4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 53271017) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is 4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID53271017
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)c2ccncc2C(=O)O)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H23N3O7S/c1-21(2,3)31-20(29)24-8-6-12-14(10-24)32-17(15(12)19(28)30-4)23-16(25)11-5-7-22-9-13(11)18(26)27/h5,7,9H,6,8,10H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyMCUKYOFSIFPRLB-UHFFFAOYSA-N
XLogP3.17
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 71007517
2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 57384497
dimethyl 2-[(2-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017965
6-O-tert-butyl 3-O-ethyl 2-(1H-pyrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 76852265
dimethyl 2-[(2,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017932
6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18909328
6-O-tert-butyl 3-O-ethyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57384496
dimethyl 2-[(2,4-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 7588766
methyl 6-acetyl-2-(pyrazine-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950307
6-O-tert-butyl 3-O-methyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18894585
6-O-tert-butyl 3-O-methyl 2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18908800
6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 155808365

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid (CID 53271017) is 4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid is COC(=O)c1c(NC(=O)c2ccncc2C(=O)O)sc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is MCUKYOFSIFPRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-21(2,3)31-20(29)24-8-6-12-14(10-24)32-17(15(12)19(28)30-4)23-16(25)11-5-7-22-9-13(11)18(26)27/h5,7,9H,6,8,10H2,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid?
4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 461.50 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 53271017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).