N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide

C19H16ClN5O3S3 — CID 54125878

IUPACN-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESNc1ncnc2sc(CN3CC[C@H](NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)cc12
InChIInChI=1S/C19H16ClN5O3S3/c20-11-2-1-10-5-16(30-15(10)6-11)31(27,28)24-14-3-4-25(19(14)26)8-12-7-13-17(21)22-9-23-18(13)29-12/h1-2,5-7,9,14,24H,3-4,8H2,(H2,21,22,23)/t14-/m0/s1
InChIKeyNQXOPKGWXGNPQO-AWEZNQCLSA-N
MW494.02 g/mol
LogP3.22
Rot. Bonds5

About N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide

N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide (PubChem CID 54125878) has the molecular formula C19H16ClN5O3S3 and a molecular weight of 494.02 g/mol. Its IUPAC name is N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
PubChem CID54125878
Molecular FormulaC19H16ClN5O3S3
Molecular Weight494.02 g/mol
Exact Mass493.01
IUPAC NameN-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESNc1ncnc2sc(CN3CC[C@H](NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)cc12
InChIInChI=1S/C19H16ClN5O3S3/c20-11-2-1-10-5-16(30-15(10)6-11)31(27,28)24-14-3-4-25(19(14)26)8-12-7-13-17(21)22-9-23-18(13)29-12/h1-2,5-7,9,14,24H,3-4,8H2,(H2,21,22,23)/t14-/m0/s1
InChIKeyNQXOPKGWXGNPQO-AWEZNQCLSA-N
XLogP3.22
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide (CID 54125878) is N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide is Nc1ncnc2sc(CN3CC[C@H](NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)cc12.
What is the InChIKey of N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The InChIKey is NQXOPKGWXGNPQO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16ClN5O3S3/c20-11-2-1-10-5-16(30-15(10)6-11)31(27,28)24-14-3-4-25(19(14)26)8-12-7-13-17(21)22-9-23-18(13)29-12/h1-2,5-7,9,14,24H,3-4,8H2,(H2,21,22,23)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide has a molecular weight of 494.02 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 54125878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).