2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid

C12H12N2O4S2 — CID 106435996

IUPAC2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid
SMILESO=C(NCC(O)c1ccsc1)Nc1sccc1C(=O)O
InChIInChI=1S/C12H12N2O4S2/c15-9(7-1-3-19-6-7)5-13-12(18)14-10-8(11(16)17)2-4-20-10/h1-4,6,9,15H,5H2,(H,16,17)(H2,13,14,18)
InChIKeyBDIOXQJVWOVPEP-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.36
Rot. Bonds5

About 2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid

2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid (PubChem CID 106435996) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid
PubChem CID106435996
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid
SMILESO=C(NCC(O)c1ccsc1)Nc1sccc1C(=O)O
InChIInChI=1S/C12H12N2O4S2/c15-9(7-1-3-19-6-7)5-13-12(18)14-10-8(11(16)17)2-4-20-10/h1-4,6,9,15H,5H2,(H,16,17)(H2,13,14,18)
InChIKeyBDIOXQJVWOVPEP-UHFFFAOYSA-N
XLogP2.36
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 90496696
(E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid
CID 106434672
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-propylurea
CID 103686059
1-(2-ethylbutyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111441023
2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114347
2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114746
2-[(4-methylthiophene-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 79802577
propan-2-yl N-(2-hydroxy-2-thiophen-3-ylethyl)carbamate
CID 106434937
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(2-methoxyphenyl)urea
CID 52992664
1-(3-ethylphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111442955
1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]urea
CID 95774476
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-(methylamino)acetamide
CID 103812170

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid (CID 106435996) is 2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid is O=C(NCC(O)c1ccsc1)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is BDIOXQJVWOVPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c15-9(7-1-3-19-6-7)5-13-12(18)14-10-8(11(16)17)2-4-20-10/h1-4,6,9,15H,5H2,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid?
2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-thiophen-3-ylethyl)carbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 106435996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).