methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate

C18H17NO5S — CID 90565385

IUPACmethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)C1c2ccsc2CCN1C(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H17NO5S/c1-22-18(21)16-11-7-9-25-15(11)6-8-19(16)17(20)14-10-23-12-4-2-3-5-13(12)24-14/h2-5,7,9,14,16H,6,8,10H2,1H3
InChIKeyQAIJUKDIFCTBBR-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.19
Rot. Bonds2

About methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate

methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (PubChem CID 90565385) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
PubChem CID90565385
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Namemethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)C1c2ccsc2CCN1C(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H17NO5S/c1-22-18(21)16-11-7-9-25-15(11)6-8-19(16)17(20)14-10-23-12-4-2-3-5-13(12)24-14/h2-5,7,9,14,16H,6,8,10H2,1H3
InChIKeyQAIJUKDIFCTBBR-UHFFFAOYSA-N
XLogP2.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 5-(9H-xanthene-9-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565363
methyl 5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565269
methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 121130847
methyl 5-(6-oxopyran-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565388
methyl 5-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 121130833
methyl 5-(2-pyridin-3-yloxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565196
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129428008
2,3-dihydro-1,4-benzodioxin-3-yl-(2,5-dimethylmorpholin-4-yl)methanone
CID 47163096
methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate
CID 7167096
methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate
CID 131740216

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The IUPAC name of methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (CID 90565385) is methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is COC(=O)C1c2ccsc2CCN1C(=O)C1COc2ccccc2O1.
What is the InChIKey of methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The InChIKey is QAIJUKDIFCTBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-22-18(21)16-11-7-9-25-15(11)6-8-19(16)17(20)14-10-23-12-4-2-3-5-13(12)24-14/h2-5,7,9,14,16H,6,8,10H2,1H3.
What are the key properties of methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is sourced from PubChem (CID 90565385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).