ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol

C58H80FN5OS5 — CID 158409922

IUPACethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol
SMILESCC.CC.CC.CC.CC.CCCCCCc1ccc(-c2cccs2)[nH]1.Cc1ccc(-c2cccs2)[nH]1.Fc1ccc(-c2cccs2)[nH]1.SCc1ccc(-c2cccs2)[nH]1.c1c[nH]c(-c2ccco2)c1
InChIInChI=1S/C14H19NS.C9H9NS2.C9H9NS.C8H6FNS.C8H7NO.5C2H6/c1-2-3-4-5-7-12-9-10-13(15-12)14-8-6-11-16-14;11-6-7-3-4-8(10-7)9-2-1-5-12-9;1-7-4-5-8(10-7)9-3-2-6-11-9;9-8-4-3-6(10-8)7-2-1-5-11-7;1-3-7(9-5-1)8-4-2-6-10-8;5*1-2/h6,8-11,15H,2-5,7H2,1H3;1-5,10-11H,6H2;2-6,10H,1H3;1-5,10H;1-6,9H;5*1-2H3
InChIKeyGZEFTBDYMHWFTQ-UHFFFAOYSA-N
MW1042.64 g/mol
LogP21.38
Rot. Bonds11

About ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol

ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol (PubChem CID 158409922) has the molecular formula C58H80FN5OS5 and a molecular weight of 1042.64 g/mol. Its IUPAC name is ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol.

Molecular Properties

Compound Nameethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol
PubChem CID158409922
Molecular FormulaC58H80FN5OS5
Molecular Weight1042.64 g/mol
Exact Mass1041.50
IUPAC Nameethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol
SMILESCC.CC.CC.CC.CC.CCCCCCc1ccc(-c2cccs2)[nH]1.Cc1ccc(-c2cccs2)[nH]1.Fc1ccc(-c2cccs2)[nH]1.SCc1ccc(-c2cccs2)[nH]1.c1c[nH]c(-c2ccco2)c1
InChIInChI=1S/C14H19NS.C9H9NS2.C9H9NS.C8H6FNS.C8H7NO.5C2H6/c1-2-3-4-5-7-12-9-10-13(15-12)14-8-6-11-16-14;11-6-7-3-4-8(10-7)9-2-1-5-12-9;1-7-4-5-8(10-7)9-3-2-6-11-9;9-8-4-3-6(10-8)7-2-1-5-11-7;1-3-7(9-5-1)8-4-2-6-10-8;5*1-2/h6,8-11,15H,2-5,7H2,1H3;1-5,10-11H,6H2;2-6,10H,1H3;1-5,10H;1-6,9H;5*1-2H3
InChIKeyGZEFTBDYMHWFTQ-UHFFFAOYSA-N
XLogP21.38
TPSA92.09 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.64
LogP ≤ 521.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol with MolForge

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Launch Full Analysis

Related Compounds

2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-1-(1H-pyrrol-2-yl)ethanone
CID 2459051
2-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrole
CID 18788916
2-(5-thiophen-2-ylfuran-2-yl)-1H-pyrrole
CID 123588995
2-(4-phenyl-3-thiophen-2-ylfuran-2-yl)-1H-pyrrole
CID 141060250
4-(furan-2-yl)-5-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,3-thiazole
CID 141178004
4-(furan-2-yl)-2-pyridin-2-yl-2-(1H-pyrrol-2-yl)-5-thiophen-2-yl-3H-1,3-oxazole
CID 141178246
ethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole
CID 157273289
1-[3,5-bis[2-(furan-2-yl)pyrrol-1-yl]phenyl]-2-(furan-2-yl)pyrrole;1-[3,5-bis(2-phenylpyrrol-1-yl)phenyl]-2-phenylpyrrole;1-[3,5-bis[2-(1H-pyrrol-2-yl)pyrrol-1-yl]phenyl]-2-cyclopenta-1,3-dien-1-ylpyrrole;1-[3,5-bis(2-thiophen-2-ylpyrrol-1-yl)phenyl]-2-thiophen-2-ylpyrrole
CID 157733488
ethane;2-(5-hexylfuran-2-yl)-1H-pyrrole;bis(2-(5-methylfuran-2-yl)-1H-pyrrole);2-(5-pentylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol
CID 157941095
ethane;2-methylfuran;bis(3-methylfuran);2-methyl-1,3-oxazole;1-methylpyrrole;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
CID 158574658
ethane;2-(furan-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;2-(5-pentylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol
CID 158675720
ethane;2-methylfuran;3-methylfuran;2-methyl-1,3-oxazole;1-methylpyrrole;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
CID 158720093

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol?
The IUPAC name of ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol (CID 158409922) is ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol.
What is the SMILES notation for ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol?
The canonical SMILES for ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol is CC.CC.CC.CC.CC.CCCCCCc1ccc(-c2cccs2)[nH]1.Cc1ccc(-c2cccs2)[nH]1.Fc1ccc(-c2cccs2)[nH]1.SCc1ccc(-c2cccs2)[nH]1.c1c[nH]c(-c2ccco2)c1.
What is the InChIKey of ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol?
The InChIKey is GZEFTBDYMHWFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS.C9H9NS2.C9H9NS.C8H6FNS.C8H7NO.5C2H6/c1-2-3-4-5-7-12-9-10-13(15-12)14-8-6-11-16-14;11-6-7-3-4-8(10-7)9-2-1-5-12-9;1-7-4-5-8(10-7)9-3-2-6-11-9;9-8-4-3-6(10-8)7-2-1-5-11-7;1-3-7(9-5-1)8-4-2-6-10-8;5*1-2/h6,8-11,15H,2-5,7H2,1H3;1-5,10-11H,6H2;2-6,10H,1H3;1-5,10H;1-6,9H;5*1-2H3.
What are the key properties of ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol?
ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol has a molecular weight of 1042.64 g/mol, XLogP of 21.38, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol is sourced from PubChem (CID 158409922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).