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

C19H16ClN3O3S3 — CID 18392446

IUPAC5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)N[C@H]2CCN(Cc3csc(C#N)c3)C2=O)sc2ccc(Cl)cc12
InChIInChI=1S/C19H16ClN3O3S3/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/h2-3,6-7,10,16,22H,4-5,9H2,1H3/t16-/m0/s1
InChIKeyINMDMWIINCJNPG-INIZCTEOSA-N
MW466.01 g/mol
LogP3.88
Rot. Bonds5

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

5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 18392446) has the molecular formula C19H16ClN3O3S3 and a molecular weight of 466.01 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.

Molecular Properties

Compound Name5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID18392446
Molecular FormulaC19H16ClN3O3S3
Molecular Weight466.01 g/mol
Exact Mass465.00
IUPAC Name5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)N[C@H]2CCN(Cc3csc(C#N)c3)C2=O)sc2ccc(Cl)cc12
InChIInChI=1S/C19H16ClN3O3S3/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/h2-3,6-7,10,16,22H,4-5,9H2,1H3/t16-/m0/s1
InChIKeyINMDMWIINCJNPG-INIZCTEOSA-N
XLogP3.88
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 53.88
H-Bond Donors ≤ 51
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]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 18392446) is 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide.
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?
The canonical SMILES for 5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)N[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]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is INMDMWIINCJNPG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16ClN3O3S3/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/h2-3,6-7,10,16,22H,4-5,9H2,1H3/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?
5-chloro-N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 466.01 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 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]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 18392446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).