(3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine

C16H25N3O4S2 — CID 72853893

IUPAC(3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine
SMILESCC(=O)c1ccc(C(=O)N2C[C@@H](NS(=O)(=O)N(C)C)[C@H](C(C)C)C2)s1
InChIInChI=1S/C16H25N3O4S2/c1-10(2)12-8-19(9-13(12)17-25(22,23)18(4)5)16(21)15-7-6-14(24-15)11(3)20/h6-7,10,12-13,17H,8-9H2,1-5H3/t12-,13+/m0/s1
InChIKeyODEZTTVMGGWDCF-QWHCGFSZSA-N
MW387.53 g/mol
LogP1.44
Rot. Bonds6

About (3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine

(3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine (PubChem CID 72853893) has the molecular formula C16H25N3O4S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine
PubChem CID72853893
Molecular FormulaC16H25N3O4S2
Molecular Weight387.53 g/mol
Exact Mass387.13
IUPAC Name(3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine
SMILESCC(=O)c1ccc(C(=O)N2C[C@@H](NS(=O)(=O)N(C)C)[C@H](C(C)C)C2)s1
InChIInChI=1S/C16H25N3O4S2/c1-10(2)12-8-19(9-13(12)17-25(22,23)18(4)5)16(21)15-7-6-14(24-15)11(3)20/h6-7,10,12-13,17H,8-9H2,1-5H3/t12-,13+/m0/s1
InChIKeyODEZTTVMGGWDCF-QWHCGFSZSA-N
XLogP1.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine?
The IUPAC name of (3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine (CID 72853893) is (3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine.
What is the SMILES notation for (3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine?
The canonical SMILES for (3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine is CC(=O)c1ccc(C(=O)N2C[C@@H](NS(=O)(=O)N(C)C)[C@H](C(C)C)C2)s1.
What is the InChIKey of (3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine?
The InChIKey is ODEZTTVMGGWDCF-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H25N3O4S2/c1-10(2)12-8-19(9-13(12)17-25(22,23)18(4)5)16(21)15-7-6-14(24-15)11(3)20/h6-7,10,12-13,17H,8-9H2,1-5H3/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine?
(3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine has a molecular weight of 387.53 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine is sourced from PubChem (CID 72853893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).