2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid

C13H19N3O4S — CID 63113877

IUPAC2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid
SMILESCCN(CC)C(=O)CCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-3-16(4-2)10(17)5-7-14-13(20)15-11-9(12(18)19)6-8-21-11/h6,8H,3-5,7H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyUUCGQKIMNIIGPT-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.83
Rot. Bonds7

About 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid

2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid (PubChem CID 63113877) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid
PubChem CID63113877
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid
SMILESCCN(CC)C(=O)CCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-3-16(4-2)10(17)5-7-14-13(20)15-11-9(12(18)19)6-8-21-11/h6,8H,3-5,7H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyUUCGQKIMNIIGPT-UHFFFAOYSA-N
XLogP1.83
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 63113433
2-(2-ethoxyethylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113875
2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 15829702
2-[[(E)-pent-3-enyl]carbamoylamino]thiophene-3-carboxylic acid
CID 113465789
2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114347
2-[2-(2-methoxyethoxy)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114663
2-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114576
2-[[ethyl(propyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63113991
2-(5-hydroxypentylcarbamoylamino)thiophene-3-carboxylic acid
CID 107318257
2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid
CID 115326341
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid
CID 106049277
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-3-carboxylic acid
CID 43357239

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid (CID 63113877) is 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid is CCN(CC)C(=O)CCNC(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is UUCGQKIMNIIGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-16(4-2)10(17)5-7-14-13(20)15-11-9(12(18)19)6-8-21-11/h6,8H,3-5,7H2,1-2H3,(H,18,19)(H2,14,15,20).
What are the key properties of 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid?
2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63113877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).