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

C18H19ClN3O4S- — CID 53352855

IUPAC2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride
SMILESCN1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1.[Cl-]
InChIInChI=1S/C18H19N3O4S.ClH/c1-21-7-6-10-14(8-21)26-18(15(10)16(19)22)20-17(23)13-9-24-11-4-2-3-5-12(11)25-13;/h2-5,13H,6-9H2,1H3,(H2,19,22)(H,20,23);1H/p-1
InChIKeyQTKDJRXONAIJON-UHFFFAOYSA-M
MW408.89 g/mol
LogP-1.38
Rot. Bonds3

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

2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride (PubChem CID 53352855) has the molecular formula C18H19ClN3O4S- and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride
PubChem CID53352855
Molecular FormulaC18H19ClN3O4S-
Molecular Weight408.89 g/mol
Exact Mass408.08
IUPAC Name2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride
SMILESCN1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1.[Cl-]
InChIInChI=1S/C18H19N3O4S.ClH/c1-21-7-6-10-14(8-21)26-18(15(10)16(19)22)20-17(23)13-9-24-11-4-2-3-5-12(11)25-13;/h2-5,13H,6-9H2,1H3,(H2,19,22)(H,20,23);1H/p-1
InChIKeyQTKDJRXONAIJON-UHFFFAOYSA-M
XLogP-1.38
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-carbamoyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 18580100
ethyl 3-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41155122
(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8017115
(3R)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1078106
diethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41155179
2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7096393
2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7096404
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 40605667
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 16582666
(3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7163912
(3S)-N-[3-(methylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7195558
2-(cyclohexanecarbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride
CID 53313261

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride (CID 53352855) is 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride is CN1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1.[Cl-].
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride?
The InChIKey is QTKDJRXONAIJON-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N3O4S.ClH/c1-21-7-6-10-14(8-21)26-18(15(10)16(19)22)20-17(23)13-9-24-11-4-2-3-5-12(11)25-13;/h2-5,13H,6-9H2,1H3,(H2,19,22)(H,20,23);1H/p-1.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride?
2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride has a molecular weight of 408.89 g/mol, XLogP of -1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride is sourced from PubChem (CID 53352855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).