2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid

C17H14N4O5S — CID 69274420

IUPAC2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid
SMILESN#Cc1ncccc1-c1cc(CCNC(=O)O)cn1S(=O)(=O)c1ccoc1
InChIInChI=1S/C17H14N4O5S/c18-9-15-14(2-1-5-19-15)16-8-12(3-6-20-17(22)23)10-21(16)27(24,25)13-4-7-26-11-13/h1-2,4-5,7-8,10-11,20H,3,6H2,(H,22,23)
InChIKeyBTKIUXVGOKBZSB-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.06
Rot. Bonds6

About 2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid

2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid (PubChem CID 69274420) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is 2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid
PubChem CID69274420
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC Name2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid
SMILESN#Cc1ncccc1-c1cc(CCNC(=O)O)cn1S(=O)(=O)c1ccoc1
InChIInChI=1S/C17H14N4O5S/c18-9-15-14(2-1-5-19-15)16-8-12(3-6-20-17(22)23)10-21(16)27(24,25)13-4-7-26-11-13/h1-2,4-5,7-8,10-11,20H,3,6H2,(H,22,23)
InChIKeyBTKIUXVGOKBZSB-UHFFFAOYSA-N
XLogP2.06
TPSA138.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid (CID 69274420) is 2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid is N#Cc1ncccc1-c1cc(CCNC(=O)O)cn1S(=O)(=O)c1ccoc1.
What is the InChIKey of 2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid?
The InChIKey is BTKIUXVGOKBZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S/c18-9-15-14(2-1-5-19-15)16-8-12(3-6-20-17(22)23)10-21(16)27(24,25)13-4-7-26-11-13/h1-2,4-5,7-8,10-11,20H,3,6H2,(H,22,23).
What are the key properties of 2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid?
2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid has a molecular weight of 386.39 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid is sourced from PubChem (CID 69274420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).