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

C20H21N3O6S — CID 41155122

IUPACethyl 3-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)[C@H]3COc4ccccc4O3)c2C(N)=O)C1
InChIInChI=1S/C20H21N3O6S/c1-2-27-20(26)23-8-7-11-15(9-23)30-19(16(11)17(21)24)22-18(25)14-10-28-12-5-3-4-6-13(12)29-14/h3-6,14H,2,7-10H2,1H3,(H2,21,24)(H,22,25)/t14-/m1/s1
InChIKeyQESBHVQVXZZFBA-CQSZACIVSA-N
MW431.47 g/mol
LogP2.14
Rot. Bonds4

About 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

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 (PubChem CID 41155122) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 3-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID41155122
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Nameethyl 3-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)[C@H]3COc4ccccc4O3)c2C(N)=O)C1
InChIInChI=1S/C20H21N3O6S/c1-2-27-20(26)23-8-7-11-15(9-23)30-19(16(11)17(21)24)22-18(25)14-10-28-12-5-3-4-6-13(12)29-14/h3-6,14H,2,7-10H2,1H3,(H2,21,24)(H,22,25)/t14-/m1/s1
InChIKeyQESBHVQVXZZFBA-CQSZACIVSA-N
XLogP2.14
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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 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
(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8017115
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2066146
6-O-ethyl 3-O-methyl 2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993355
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
ethyl 3-carbamoyl-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3320130
(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
ethyl 3-cyano-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993702
ethyl 3-carbamoyl-2-[[2-(2-methoxyphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993492

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCc2c(sc(NC(=O)[C@H]3COc4ccccc4O3)c2C(N)=O)C1.
What is the InChIKey of 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?
The InChIKey is QESBHVQVXZZFBA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-2-27-20(26)23-8-7-11-15(9-23)30-19(16(11)17(21)24)22-18(25)14-10-28-12-5-3-4-6-13(12)29-14/h3-6,14H,2,7-10H2,1H3,(H2,21,24)(H,22,25)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 431.47 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41155122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).