1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid

C21H21N3O5S2 — CID 70894624

IUPAC1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCOCc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(N)cn3)s2)C(=O)O)c1
InChIInChI=1S/C21H21N3O5S2/c1-29-12-13-3-2-4-14(9-13)16-10-21(16,20(25)26)24-31(27,28)19-8-7-18(30-19)17-6-5-15(22)11-23-17/h2-9,11,16,24H,10,12,22H2,1H3,(H,25,26)
InChIKeyVENNIFXQTQSYCH-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.83
Rot. Bonds8

About 1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid

1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 70894624) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID70894624
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Name1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCOCc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(N)cn3)s2)C(=O)O)c1
InChIInChI=1S/C21H21N3O5S2/c1-29-12-13-3-2-4-14(9-13)16-10-21(16,20(25)26)24-31(27,28)19-8-7-18(30-19)17-6-5-15(22)11-23-17/h2-9,11,16,24H,10,12,22H2,1H3,(H,25,26)
InChIKeyVENNIFXQTQSYCH-UHFFFAOYSA-N
XLogP2.83
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid (CID 70894624) is 1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid is COCc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(N)cn3)s2)C(=O)O)c1.
What is the InChIKey of 1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VENNIFXQTQSYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-29-12-13-3-2-4-14(9-13)16-10-21(16,20(25)26)24-31(27,28)19-8-7-18(30-19)17-6-5-15(22)11-23-17/h2-9,11,16,24H,10,12,22H2,1H3,(H,25,26).
What are the key properties of 1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid?
1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 459.55 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70894624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).