(3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C26H22N2O6S — CID 1448641

IUPAC(3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1ccco1)[C@H](c1cccs1)N(C(=O)[C@@H]1COc2ccccc2O1)c1cccc(O)c1
InChIInChI=1S/C26H22N2O6S/c29-18-7-3-6-17(14-18)28(26(31)22-16-33-20-9-1-2-10-21(20)34-22)24(23-11-5-13-35-23)25(30)27-15-19-8-4-12-32-19/h1-14,22,24,29H,15-16H2,(H,27,30)/t22-,24-/m0/s1
InChIKeyABASPDXXGVZLIQ-UPVQGACJSA-N
MW490.54 g/mol
LogP4.28
Rot. Bonds7

About (3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1448641) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is (3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID1448641
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name(3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1ccco1)[C@H](c1cccs1)N(C(=O)[C@@H]1COc2ccccc2O1)c1cccc(O)c1
InChIInChI=1S/C26H22N2O6S/c29-18-7-3-6-17(14-18)28(26(31)22-16-33-20-9-1-2-10-21(20)34-22)24(23-11-5-13-35-23)25(30)27-15-19-8-4-12-32-19/h1-14,22,24,29H,15-16H2,(H,27,30)/t22-,24-/m0/s1
InChIKeyABASPDXXGVZLIQ-UPVQGACJSA-N
XLogP4.28
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25307091
(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174370
(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174316
(3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174349
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188438
(3S)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174323
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188435
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861742
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide
CID 1439889
(3R)-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25307103
(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174389
(3R)-N-[(1S)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25307101

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1448641) is (3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCc1ccco1)[C@H](c1cccs1)N(C(=O)[C@@H]1COc2ccccc2O1)c1cccc(O)c1.
What is the InChIKey of (3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ABASPDXXGVZLIQ-UPVQGACJSA-N. The full InChI is InChI=1S/C26H22N2O6S/c29-18-7-3-6-17(14-18)28(26(31)22-16-33-20-9-1-2-10-21(20)34-22)24(23-11-5-13-35-23)25(30)27-15-19-8-4-12-32-19/h1-14,22,24,29H,15-16H2,(H,27,30)/t22-,24-/m0/s1.
What are the key properties of (3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1448641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).