5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid

C13H18N2O4S2 — CID 63150763

IUPAC5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(S(=O)(=O)N2CCCN3CCCC3C2)c1
InChIInChI=1S/C13H18N2O4S2/c16-13(17)10-7-12(20-9-10)21(18,19)15-6-2-5-14-4-1-3-11(14)8-15/h7,9,11H,1-6,8H2,(H,16,17)
InChIKeyPRYIFUOYJDGJAI-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.31
Rot. Bonds3

About 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid

5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid (PubChem CID 63150763) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid
PubChem CID63150763
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(S(=O)(=O)N2CCCN3CCCC3C2)c1
InChIInChI=1S/C13H18N2O4S2/c16-13(17)10-7-12(20-9-10)21(18,19)15-6-2-5-14-4-1-3-11(14)8-15/h7,9,11H,1-6,8H2,(H,16,17)
InChIKeyPRYIFUOYJDGJAI-UHFFFAOYSA-N
XLogP1.31
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 62943561
5-(3-ethylpiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 43430408
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 29289552
5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid
CID 55152573
5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 63164467
2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49246031
5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid
CID 107404041
5-(8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-3-carboxylic acid
CID 63158586
5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 60952057
[5-(azepan-1-ylsulfonyl)thiophen-3-yl]-piperidin-1-ylmethanone
CID 50777756
5-(2-carbamoylpiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 43229158
5-(1-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)thiophene-3-carboxylic acid
CID 168726746

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid?
The IUPAC name of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid (CID 63150763) is 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid?
The canonical SMILES for 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid is O=C(O)c1csc(S(=O)(=O)N2CCCN3CCCC3C2)c1.
What is the InChIKey of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid?
The InChIKey is PRYIFUOYJDGJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c16-13(17)10-7-12(20-9-10)21(18,19)15-6-2-5-14-4-1-3-11(14)8-15/h7,9,11H,1-6,8H2,(H,16,17).
What are the key properties of 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid?
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 63150763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).