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

C20H18ClN3O3S3 — CID 18392447

IUPAC5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-N,3-dimethyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)N(C)[C@H]2CCN(Cc3csc(C#N)c3)C2=O)sc2ccc(Cl)cc12
InChIInChI=1S/C20H18ClN3O3S3/c1-12-16-8-14(21)3-4-18(16)29-20(12)30(26,27)23(2)17-5-6-24(19(17)25)10-13-7-15(9-22)28-11-13/h3-4,7-8,11,17H,5-6,10H2,1-2H3/t17-/m0/s1
InChIKeyVZYLDJCIHRHFIS-KRWDZBQOSA-N
MW480.04 g/mol
LogP4.22
Rot. Bonds5

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

5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-N,3-dimethyl-1-benzothiophene-2-sulfonamide (PubChem CID 18392447) has the molecular formula C20H18ClN3O3S3 and a molecular weight of 480.04 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-N,3-dimethyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-N,3-dimethyl-1-benzothiophene-2-sulfonamide
PubChem CID18392447
Molecular FormulaC20H18ClN3O3S3
Molecular Weight480.04 g/mol
Exact Mass479.02
IUPAC Name5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-N,3-dimethyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)N(C)[C@H]2CCN(Cc3csc(C#N)c3)C2=O)sc2ccc(Cl)cc12
InChIInChI=1S/C20H18ClN3O3S3/c1-12-16-8-14(21)3-4-18(16)29-20(12)30(26,27)23(2)17-5-6-24(19(17)25)10-13-7-15(9-22)28-11-13/h3-4,7-8,11,17H,5-6,10H2,1-2H3/t17-/m0/s1
InChIKeyVZYLDJCIHRHFIS-KRWDZBQOSA-N
XLogP4.22
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.04
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-N,3-dimethyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-N,3-dimethyl-1-benzothiophene-2-sulfonamide (CID 18392447) is 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-N,3-dimethyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-N,3-dimethyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-N,3-dimethyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)N(C)[C@H]2CCN(Cc3csc(C#N)c3)C2=O)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-N,3-dimethyl-1-benzothiophene-2-sulfonamide?
The InChIKey is VZYLDJCIHRHFIS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClN3O3S3/c1-12-16-8-14(21)3-4-18(16)29-20(12)30(26,27)23(2)17-5-6-24(19(17)25)10-13-7-15(9-22)28-11-13/h3-4,7-8,11,17H,5-6,10H2,1-2H3/t17-/m0/s1.
What are the key properties of 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-N,3-dimethyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-N,3-dimethyl-1-benzothiophene-2-sulfonamide has a molecular weight of 480.04 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-N,3-dimethyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 18392447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).