1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid

C23H19ClN4O4S2 — CID 11295276

IUPAC1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)s2)CC1c1cccc(Cn2cccn2)c1
InChIInChI=1S/C23H19ClN4O4S2/c24-17-5-6-19(25-13-17)20-7-8-21(33-20)34(31,32)27-23(22(29)30)12-18(23)16-4-1-3-15(11-16)14-28-10-2-9-26-28/h1-11,13,18,27H,12,14H2,(H,29,30)
InChIKeyUZAOUPPKAZQITM-UHFFFAOYSA-N
MW515.02 g/mol
LogP4.00
Rot. Bonds8

About 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid

1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 11295276) has the molecular formula C23H19ClN4O4S2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID11295276
Molecular FormulaC23H19ClN4O4S2
Molecular Weight515.02 g/mol
Exact Mass514.05
IUPAC Name1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)s2)CC1c1cccc(Cn2cccn2)c1
InChIInChI=1S/C23H19ClN4O4S2/c24-17-5-6-19(25-13-17)20-7-8-21(33-20)34(31,32)27-23(22(29)30)12-18(23)16-4-1-3-15(11-16)14-28-10-2-9-26-28/h1-11,13,18,27H,12,14H2,(H,29,30)
InChIKeyUZAOUPPKAZQITM-UHFFFAOYSA-N
XLogP4.00
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.02
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid (CID 11295276) is 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)s2)CC1c1cccc(Cn2cccn2)c1.
What is the InChIKey of 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UZAOUPPKAZQITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4S2/c24-17-5-6-19(25-13-17)20-7-8-21(33-20)34(31,32)27-23(22(29)30)12-18(23)16-4-1-3-15(11-16)14-28-10-2-9-26-28/h1-11,13,18,27H,12,14H2,(H,29,30).
What are the key properties of 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid?
1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 515.02 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11295276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).