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

C63H91N5O5S — CID 158675720

IUPACethane;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
SMILESCC.CC.CC.CC.CC.CCCCCCc1ccc(-c2ccc[nH]2)o1.CCCCCc1ccc(-c2ccc[nH]2)o1.Cc1ccc(-c2ccc[nH]2)o1.SCc1ccc(-c2ccc[nH]2)o1.c1c[nH]c(-c2ccco2)c1
InChIInChI=1S/C14H19NO.C13H17NO.C9H9NOS.C9H9NO.C8H7NO.5C2H6/c1-2-3-4-5-7-12-9-10-14(16-12)13-8-6-11-15-13;1-2-3-4-6-11-8-9-13(15-11)12-7-5-10-14-12;12-6-7-3-4-9(11-7)8-2-1-5-10-8;1-7-4-5-9(11-7)8-3-2-6-10-8;1-3-7(9-5-1)8-4-2-6-10-8;5*1-2/h6,8-11,15H,2-5,7H2,1H3;5,7-10,14H,2-4,6H2,1H3;1-5,10,12H,6H2;2-6,10H,1H3;1-6,9H;5*1-2H3
InChIKeyIEMNBYAFAYMARS-UHFFFAOYSA-N
MW1030.52 g/mol
LogP21.10
Rot. Bonds15

About 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

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 (PubChem CID 158675720) has the molecular formula C63H91N5O5S and a molecular weight of 1030.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID158675720
Molecular FormulaC63H91N5O5S
Molecular Weight1030.52 g/mol
Exact Mass1029.67
IUPAC Nameethane;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
SMILESCC.CC.CC.CC.CC.CCCCCCc1ccc(-c2ccc[nH]2)o1.CCCCCc1ccc(-c2ccc[nH]2)o1.Cc1ccc(-c2ccc[nH]2)o1.SCc1ccc(-c2ccc[nH]2)o1.c1c[nH]c(-c2ccco2)c1
InChIInChI=1S/C14H19NO.C13H17NO.C9H9NOS.C9H9NO.C8H7NO.5C2H6/c1-2-3-4-5-7-12-9-10-14(16-12)13-8-6-11-15-13;1-2-3-4-6-11-8-9-13(15-11)12-7-5-10-14-12;12-6-7-3-4-9(11-7)8-2-1-5-10-8;1-7-4-5-9(11-7)8-3-2-6-10-8;1-3-7(9-5-1)8-4-2-6-10-8;5*1-2/h6,8-11,15H,2-5,7H2,1H3;5,7-10,14H,2-4,6H2,1H3;1-5,10,12H,6H2;2-6,10H,1H3;1-6,9H;5*1-2H3
InChIKeyIEMNBYAFAYMARS-UHFFFAOYSA-N
XLogP21.10
TPSA144.65 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.52
LogP ≤ 521.10
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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.CC.CC.CCCCCCc1ccc(-c2ccc[nH]2)o1.CCCCCc1ccc(-c2ccc[nH]2)o1.Cc1ccc(-c2ccc[nH]2)o1.SCc1ccc(-c2ccc[nH]2)o1.c1c[nH]c(-c2ccco2)c1.
What is the InChIKey of 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?
The InChIKey is IEMNBYAFAYMARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C13H17NO.C9H9NOS.C9H9NO.C8H7NO.5C2H6/c1-2-3-4-5-7-12-9-10-14(16-12)13-8-6-11-15-13;1-2-3-4-6-11-8-9-13(15-11)12-7-5-10-14-12;12-6-7-3-4-9(11-7)8-2-1-5-10-8;1-7-4-5-9(11-7)8-3-2-6-10-8;1-3-7(9-5-1)8-4-2-6-10-8;5*1-2/h6,8-11,15H,2-5,7H2,1H3;5,7-10,14H,2-4,6H2,1H3;1-5,10,12H,6H2;2-6,10H,1H3;1-6,9H;5*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1030.52 g/mol, XLogP of 21.10, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158675720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).