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

C21H28N2O5S3 — CID 161378843

IUPACN-[(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
SMILESC.O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccsc1.S.S
InChIInChI=1S/C20H20N2O5S.CH4.2H2S/c23-14-3-1-12(2-4-14)9-15(21-19(25)13-6-8-28-11-13)20(26)22-7-5-17-18(22)16(24)10-27-17;;;/h1-4,6,8,11,15,17-18,23H,5,7,9-10H2,(H,21,25);1H4;2*1H2/t15-,17+,18+;;;/m0.../s1
InChIKeyVRLGKLCDNRFJQW-PPDUXYIISA-N
MW484.67 g/mol
LogP2.23
Rot. Bonds5

About 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

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 (PubChem CID 161378843) has the molecular formula C21H28N2O5S3 and a molecular weight of 484.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID161378843
Molecular FormulaC21H28N2O5S3
Molecular Weight484.67 g/mol
Exact Mass484.12
IUPAC NameN-[(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
SMILESC.O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccsc1.S.S
InChIInChI=1S/C20H20N2O5S.CH4.2H2S/c23-14-3-1-12(2-4-14)9-15(21-19(25)13-6-8-28-11-13)20(26)22-7-5-17-18(22)16(24)10-27-17;;;/h1-4,6,8,11,15,17-18,23H,5,7,9-10H2,(H,21,25);1H4;2*1H2/t15-,17+,18+;;;/m0.../s1
InChIKeyVRLGKLCDNRFJQW-PPDUXYIISA-N
XLogP2.23
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccsc1.S.S.
What is the InChIKey of 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?
The InChIKey is VRLGKLCDNRFJQW-PPDUXYIISA-N. The full InChI is InChI=1S/C20H20N2O5S.CH4.2H2S/c23-14-3-1-12(2-4-14)9-15(21-19(25)13-6-8-28-11-13)20(26)22-7-5-17-18(22)16(24)10-27-17;;;/h1-4,6,8,11,15,17-18,23H,5,7,9-10H2,(H,21,25);1H4;2*1H2/t15-,17+,18+;;;/m0.../s1.
What are the key properties of 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?
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 has a molecular weight of 484.67 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161378843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).