2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid

C13H13N3O3S — CID 115285189

IUPAC2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESO=C(NCc1ccncc1)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H13N3O3S/c17-12(18)11(10-2-1-7-20-10)16-13(19)15-8-9-3-5-14-6-4-9/h1-7,11H,8H2,(H,17,18)(H2,15,16,19)
InChIKeyUZANFJNFJQYDQZ-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.77
Rot. Bonds5

About 2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid

2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid (PubChem CID 115285189) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
PubChem CID115285189
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESO=C(NCc1ccncc1)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H13N3O3S/c17-12(18)11(10-2-1-7-20-10)16-13(19)15-8-9-3-5-14-6-4-9/h1-7,11H,8H2,(H,17,18)(H2,15,16,19)
InChIKeyUZANFJNFJQYDQZ-UHFFFAOYSA-N
XLogP1.77
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285112
2-(2-pyridin-4-ylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285271
2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 113278870
3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711
2-(benzylamino)-2-thiophen-2-ylacetic acid
CID 61346757
2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285212
1-benzyl-3-(1-thiophen-2-ylpropyl)urea
CID 47322594
(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
CID 61194954
2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid
CID 54530029
(2R)-2-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)acetic acid
CID 61194297
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285557

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid (CID 115285189) is 2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid is O=C(NCc1ccncc1)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The InChIKey is UZANFJNFJQYDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c17-12(18)11(10-2-1-7-20-10)16-13(19)15-8-9-3-5-14-6-4-9/h1-7,11H,8H2,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid has a molecular weight of 291.33 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115285189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).