5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid

C16H16N2O5S2 — CID 136582822

IUPAC5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESNC(=O)[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O)cs2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16N2O5S2/c17-15(19)13-8-18(7-12(13)10-4-2-1-3-5-10)25(22,23)14-6-11(9-24-14)16(20)21/h1-6,9,12-13H,7-8H2,(H2,17,19)(H,20,21)/t12-,13+/m0/s1
InChIKeyKTFZRYVZOKRFCY-QWHCGFSZSA-N
MW380.45 g/mol
LogP1.34
Rot. Bonds5

About 5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid

5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid (PubChem CID 136582822) has the molecular formula C16H16N2O5S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid
PubChem CID136582822
Molecular FormulaC16H16N2O5S2
Molecular Weight380.45 g/mol
Exact Mass380.05
IUPAC Name5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESNC(=O)[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O)cs2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16N2O5S2/c17-15(19)13-8-18(7-12(13)10-4-2-1-3-5-10)25(22,23)14-6-11(9-24-14)16(20)21/h1-6,9,12-13H,7-8H2,(H2,17,19)(H,20,21)/t12-,13+/m0/s1
InChIKeyKTFZRYVZOKRFCY-QWHCGFSZSA-N
XLogP1.34
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 62943561
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 29289552
5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 60952057
5-(3-ethylpiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 43430408
5-(2-carbamoylpiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 43229158
5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 63164467
2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid
CID 171357412
5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid
CID 55152573
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid
CID 63150763
5-(8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-3-carboxylic acid
CID 63158586
5-[4-(pyridine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119146278
5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 60681390

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid?
The IUPAC name of 5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid (CID 136582822) is 5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid?
The canonical SMILES for 5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid is NC(=O)[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O)cs2)C[C@H]1c1ccccc1.
What is the InChIKey of 5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid?
The InChIKey is KTFZRYVZOKRFCY-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H16N2O5S2/c17-15(19)13-8-18(7-12(13)10-4-2-1-3-5-10)25(22,23)14-6-11(9-24-14)16(20)21/h1-6,9,12-13H,7-8H2,(H2,17,19)(H,20,21)/t12-,13+/m0/s1.
What are the key properties of 5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid?
5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid has a molecular weight of 380.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-3-carbamoyl-4-phenylpyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid is sourced from PubChem (CID 136582822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).