6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C20H21N3O4S — CID 119174428

IUPAC6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCC3(CC2)CC3C(=O)O)s1
InChIInChI=1S/C20H21N3O4S/c24-17(23-10-8-20(9-11-23)12-14(20)18(25)26)15-6-7-16(28-15)22-19(27)21-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,25,26)(H2,21,22,27)
InChIKeyJJKWAWPFJQIICZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.72
Rot. Bonds4

About 6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174428) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174428
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCC3(CC2)CC3C(=O)O)s1
InChIInChI=1S/C20H21N3O4S/c24-17(23-10-8-20(9-11-23)12-14(20)18(25)26)15-6-7-16(28-15)22-19(27)21-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,25,26)(H2,21,22,27)
InChIKeyJJKWAWPFJQIICZ-UHFFFAOYSA-N
XLogP3.72
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-aminopiperidine-1-carbonyl)thiophen-2-yl]-3-phenylurea
CID 119374573
1-phenyl-3-[5-(piperazine-1-carbonyl)thiophen-2-yl]urea
CID 119401684
1-phenyl-3-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]urea
CID 78846884
1-[5-[4-(1-aminoethyl)piperidine-1-carbonyl]thiophen-2-yl]-3-phenylurea;hydrochloride
CID 119518568
1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea
CID 78849231
6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175388
6-[4-(cyclopropanecarbonylamino)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136538
1-[5-(2,3-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-3-phenylurea;hydrochloride
CID 120573021
1-(5-acetamidothiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 43354183
6-[3-(cyclopropanecarbonylamino)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136539
6-(4-ethyl-5-propylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175108
6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514633

Frequently Asked Questions

What is the IUPAC name of 6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174428) is 6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCC3(CC2)CC3C(=O)O)s1.
What is the InChIKey of 6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is JJKWAWPFJQIICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-17(23-10-8-20(9-11-23)12-14(20)18(25)26)15-6-7-16(28-15)22-19(27)21-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,25,26)(H2,21,22,27).
What are the key properties of 6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(phenylcarbamoylamino)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).