N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide

C27H26N2O5S — CID 69049075

IUPACN-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCCC2OCC(=O)C21)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C27H26N2O5S/c30-20-11-5-17(6-12-20)15-21(27(33)29-13-1-3-23-25(29)22(31)16-34-23)28-26(32)19-9-7-18(8-10-19)24-4-2-14-35-24/h2,4-12,14,21,23,25,30H,1,3,13,15-16H2,(H,28,32)/t21-,23?,25?/m0/s1
InChIKeyGYDQXLMHCFTVAH-QDBMRNDTSA-N
MW490.58 g/mol
LogP3.42
Rot. Bonds6

About N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide

N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide (PubChem CID 69049075) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide
PubChem CID69049075
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC NameN-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCCC2OCC(=O)C21)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C27H26N2O5S/c30-20-11-5-17(6-12-20)15-21(27(33)29-13-1-3-23-25(29)22(31)16-34-23)28-26(32)19-9-7-18(8-10-19)24-4-2-14-35-24/h2,4-12,14,21,23,25,30H,1,3,13,15-16H2,(H,28,32)/t21-,23?,25?/m0/s1
InChIKeyGYDQXLMHCFTVAH-QDBMRNDTSA-N
XLogP3.42
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-phenylbenzamide
CID 72563054
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 69051670
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide
CID 90950595
N-[3-(3-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 69049002
N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 69049739
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-3-carboxamide;methane;sulfane
CID 161378843
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-2-methyl-5-phenylfuran-3-carboxamide
CID 91331719
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 142154220
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 72563090
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane
CID 158262492
N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide
CID 69049366
N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide
CID 69050062

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide?
The IUPAC name of N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide (CID 69049075) is N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide.
What is the SMILES notation for N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide?
The canonical SMILES for N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCCC2OCC(=O)C21)c1ccc(-c2cccs2)cc1.
What is the InChIKey of N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide?
The InChIKey is GYDQXLMHCFTVAH-QDBMRNDTSA-N. The full InChI is InChI=1S/C27H26N2O5S/c30-20-11-5-17(6-12-20)15-21(27(33)29-13-1-3-23-25(29)22(31)16-34-23)28-26(32)19-9-7-18(8-10-19)24-4-2-14-35-24/h2,4-12,14,21,23,25,30H,1,3,13,15-16H2,(H,28,32)/t21-,23?,25?/m0/s1.
What are the key properties of N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide?
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide has a molecular weight of 490.58 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 69049075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).