(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H16N2O4S — CID 8017115

IUPAC(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CCC2
InChIInChI=1S/C17H16N2O4S/c18-15(20)14-9-4-3-7-13(9)24-17(14)19-16(21)12-8-22-10-5-1-2-6-11(10)23-12/h1-2,5-6,12H,3-4,7-8H2,(H2,18,20)(H,19,21)/t12-/m1/s1
InChIKeyLEWPWPBFDRXMTM-GFCCVEGCSA-N
MW344.39 g/mol
LogP2.11
Rot. Bonds3

About (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 8017115) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID8017115
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CCC2
InChIInChI=1S/C17H16N2O4S/c18-15(20)14-9-4-3-7-13(9)24-17(14)19-16(21)12-8-22-10-5-1-2-6-11(10)23-12/h1-2,5-6,12H,3-4,7-8H2,(H2,18,20)(H,19,21)/t12-/m1/s1
InChIKeyLEWPWPBFDRXMTM-GFCCVEGCSA-N
XLogP2.11
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[3-(methylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7195558
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2066146
(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 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3396453
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
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
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-[[(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-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1280428
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
N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2991745
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2924163

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 8017115) is (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is NC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CCC2.
What is the InChIKey of (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LEWPWPBFDRXMTM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16N2O4S/c18-15(20)14-9-4-3-7-13(9)24-17(14)19-16(21)12-8-22-10-5-1-2-6-11(10)23-12/h1-2,5-6,12H,3-4,7-8H2,(H2,18,20)(H,19,21)/t12-/m1/s1.
What are the key properties of (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 344.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 8017115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).