4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid

C13H16N2O4S2 — CID 120531061

IUPAC4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid
SMILESO=C(CNC(=O)c1cccs1)NC1(C(=O)O)CCSCC1
InChIInChI=1S/C13H16N2O4S2/c16-10(8-14-11(17)9-2-1-5-21-9)15-13(12(18)19)3-6-20-7-4-13/h1-2,5H,3-4,6-8H2,(H,14,17)(H,15,16)(H,18,19)
InChIKeyQYXNUVAMWDMFLH-UHFFFAOYSA-N
MW328.42 g/mol
LogP0.94
Rot. Bonds5

About 4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid

4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid (PubChem CID 120531061) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid
PubChem CID120531061
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid
SMILESO=C(CNC(=O)c1cccs1)NC1(C(=O)O)CCSCC1
InChIInChI=1S/C13H16N2O4S2/c16-10(8-14-11(17)9-2-1-5-21-9)15-13(12(18)19)3-6-20-7-4-13/h1-2,5H,3-4,6-8H2,(H,14,17)(H,15,16)(H,18,19)
InChIKeyQYXNUVAMWDMFLH-UHFFFAOYSA-N
XLogP0.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(thiophene-2-carbonylamino)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158878
N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 62520738
1-[[[2-(thiophene-2-carbonylamino)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445135
4-(thiophen-2-ylmethylamino)thiane-4-carboxylic acid
CID 61319221
N-[2-oxo-2-[2-(2-phenylacetyl)hydrazinyl]ethyl]thiophene-2-carboxamide
CID 27227873
2-hydroxy-3-[[2-(thiophene-2-carbonylamino)acetyl]amino]propanoic acid
CID 66165843
3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid
CID 120531425
N-[[1-(hydroxymethyl)cyclopentyl]methyl]thiophene-2-carboxamide
CID 110416723
N-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]ethyl]thiophene-2-carboxamide
CID 9163386
N-[2-(cyclooctylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 4082368
cis-(1S,3R)-3-[[2-(thiophene-2-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676600
N-[2-(2,6-dichloroanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 110698088

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid (CID 120531061) is 4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid is O=C(CNC(=O)c1cccs1)NC1(C(=O)O)CCSCC1.
What is the InChIKey of 4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid?
The InChIKey is QYXNUVAMWDMFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c16-10(8-14-11(17)9-2-1-5-21-9)15-13(12(18)19)3-6-20-7-4-13/h1-2,5H,3-4,6-8H2,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid?
4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid has a molecular weight of 328.42 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid is sourced from PubChem (CID 120531061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).