5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C21H17ClF3N3O5S3 — CID 160862246

IUPAC5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1c(S(=O)(=O)N[C@H]2CCN(Cc3csc(C#N)c3)C2=O)sc2ccc(Cl)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16ClN3O3S3.C2HF3O2/c1-11-15-7-13(20)2-3-17(15)28-19(11)29(25,26)22-16-4-5-23(18(16)24)9-12-6-14(8-21)27-10-12;3-2(4,5)1(6)7/h2-3,6-7,10,16,22H,4-5,9H2,1H3;(H,6,7)/t16-;/m0./s1
InChIKeySKQIVQNMKRHGGU-NTISSMGPSA-N
MW580.03 g/mol
LogP4.51
Rot. Bonds5

About 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 160862246) has the molecular formula C21H17ClF3N3O5S3 and a molecular weight of 580.03 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID160862246
Molecular FormulaC21H17ClF3N3O5S3
Molecular Weight580.03 g/mol
Exact Mass579.00
IUPAC Name5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1c(S(=O)(=O)N[C@H]2CCN(Cc3csc(C#N)c3)C2=O)sc2ccc(Cl)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16ClN3O3S3.C2HF3O2/c1-11-15-7-13(20)2-3-17(15)28-19(11)29(25,26)22-16-4-5-23(18(16)24)9-12-6-14(8-21)27-10-12;3-2(4,5)1(6)7/h2-3,6-7,10,16,22H,4-5,9H2,1H3;(H,6,7)/t16-;/m0./s1
InChIKeySKQIVQNMKRHGGU-NTISSMGPSA-N
XLogP4.51
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.03
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 160862246) is 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is Cc1c(S(=O)(=O)N[C@H]2CCN(Cc3csc(C#N)c3)C2=O)sc2ccc(Cl)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is SKQIVQNMKRHGGU-NTISSMGPSA-N. The full InChI is InChI=1S/C19H16ClN3O3S3.C2HF3O2/c1-11-15-7-13(20)2-3-17(15)28-19(11)29(25,26)22-16-4-5-23(18(16)24)9-12-6-14(8-21)27-10-12;3-2(4,5)1(6)7/h2-3,6-7,10,16,22H,4-5,9H2,1H3;(H,6,7)/t16-;/m0./s1.
What are the key properties of 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.03 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160862246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).