4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane

C16H14F3N3S2 — CID 177318942

IUPAC4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane
SMILESCC.N#Cc1c[nH]c2c(NSc3ccc(F)s3)ccc(C(F)F)c12
InChIInChI=1S/C14H8F3N3S2.C2H6/c15-10-3-4-11(21-10)22-20-9-2-1-8(14(16)17)12-7(5-18)6-19-13(9)12;1-2/h1-4,6,14,19-20H;1-2H3
InChIKeyWCTKJFVIOQRULA-UHFFFAOYSA-N
MW369.44 g/mol
LogP6.32
Rot. Bonds4

About 4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane

4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane (PubChem CID 177318942) has the molecular formula C16H14F3N3S2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane.

Molecular Properties

Compound Name4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane
PubChem CID177318942
Molecular FormulaC16H14F3N3S2
Molecular Weight369.44 g/mol
Exact Mass369.06
IUPAC Name4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane
SMILESCC.N#Cc1c[nH]c2c(NSc3ccc(F)s3)ccc(C(F)F)c12
InChIInChI=1S/C14H8F3N3S2.C2H6/c15-10-3-4-11(21-10)22-20-9-2-1-8(14(16)17)12-7(5-18)6-19-13(9)12;1-2/h1-4,6,14,19-20H;1-2H3
InChIKeyWCTKJFVIOQRULA-UHFFFAOYSA-N
XLogP6.32
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.44
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane?
The IUPAC name of 4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane (CID 177318942) is 4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane.
What is the SMILES notation for 4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane?
The canonical SMILES for 4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane is CC.N#Cc1c[nH]c2c(NSc3ccc(F)s3)ccc(C(F)F)c12.
What is the InChIKey of 4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane?
The InChIKey is WCTKJFVIOQRULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3S2.C2H6/c15-10-3-4-11(21-10)22-20-9-2-1-8(14(16)17)12-7(5-18)6-19-13(9)12;1-2/h1-4,6,14,19-20H;1-2H3.
What are the key properties of 4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane?
4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane has a molecular weight of 369.44 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane is sourced from PubChem (CID 177318942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).