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

C20H24N3O4S+ — CID 7096404

IUPAC2-[[(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
SMILESCC(C)[NH+]1CCc2c(sc(NC(=O)[C@H]3COc4ccccc4O3)c2C(N)=O)C1
InChIInChI=1S/C20H23N3O4S/c1-11(2)23-8-7-12-16(9-23)28-20(17(12)18(21)24)22-19(25)15-10-26-13-5-3-4-6-14(13)27-15/h3-6,11,15H,7-10H2,1-2H3,(H2,21,24)(H,22,25)/p+1/t15-/m1/s1
InChIKeyOCDWHYKUQSCUCR-OAHLLOKOSA-O
MW402.50 g/mol
LogP0.97
Rot. Bonds4

About 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

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 (PubChem CID 7096404) has the molecular formula C20H24N3O4S+ and a molecular weight of 402.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID7096404
Molecular FormulaC20H24N3O4S+
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name2-[[(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
SMILESCC(C)[NH+]1CCc2c(sc(NC(=O)[C@H]3COc4ccccc4O3)c2C(N)=O)C1
InChIInChI=1S/C20H23N3O4S/c1-11(2)23-8-7-12-16(9-23)28-20(17(12)18(21)24)22-19(25)15-10-26-13-5-3-4-6-14(13)27-15/h3-6,11,15H,7-10H2,1-2H3,(H2,21,24)(H,22,25)/p+1/t15-/m1/s1
InChIKeyOCDWHYKUQSCUCR-OAHLLOKOSA-O
XLogP0.97
TPSA95.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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
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
2-[(2-naphthalen-1-ylacetyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095840
(3S)-N-[3-(methylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7195558
methyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3396453
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2066146
(3S)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 716830
ethyl (6R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2146359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[NH+]1CCc2c(sc(NC(=O)[C@H]3COc4ccccc4O3)c2C(N)=O)C1.
What is the InChIKey of 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?
The InChIKey is OCDWHYKUQSCUCR-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H23N3O4S/c1-11(2)23-8-7-12-16(9-23)28-20(17(12)18(21)24)22-19(25)15-10-26-13-5-3-4-6-14(13)27-15/h3-6,11,15H,7-10H2,1-2H3,(H2,21,24)(H,22,25)/p+1/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 402.50 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7096404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).