N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide

C19H16ClN5O3S3 — CID 70121875

IUPACN-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide
SMILESNc1ncnc2c(CN3CC[C@H](NS(=O)(=O)c4sc5ccccc5c4Cl)C3=O)csc12
InChIInChI=1S/C19H16ClN5O3S3/c20-14-11-3-1-2-4-13(11)30-19(14)31(27,28)24-12-5-6-25(18(12)26)7-10-8-29-16-15(10)22-9-23-17(16)21/h1-4,8-9,12,24H,5-7H2,(H2,21,22,23)/t12-/m0/s1
InChIKeyGGYKVPVAKPVBDX-LBPRGKRZSA-N
MW494.02 g/mol
LogP3.22
Rot. Bonds5

About N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide

N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide (PubChem CID 70121875) has the molecular formula C19H16ClN5O3S3 and a molecular weight of 494.02 g/mol. Its IUPAC name is N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide
PubChem CID70121875
Molecular FormulaC19H16ClN5O3S3
Molecular Weight494.02 g/mol
Exact Mass493.01
IUPAC NameN-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide
SMILESNc1ncnc2c(CN3CC[C@H](NS(=O)(=O)c4sc5ccccc5c4Cl)C3=O)csc12
InChIInChI=1S/C19H16ClN5O3S3/c20-14-11-3-1-2-4-13(11)30-19(14)31(27,28)24-12-5-6-25(18(12)26)7-10-8-29-16-15(10)22-9-23-17(16)21/h1-4,8-9,12,24H,5-7H2,(H2,21,22,23)/t12-/m0/s1
InChIKeyGGYKVPVAKPVBDX-LBPRGKRZSA-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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Related Compounds

N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 70123681
N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 54125878
N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 54112718
N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide
CID 67582883
N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
CID 5110
N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 70113523
4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 54469140
N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid
CID 158398293
4-amino-3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 22883597
N-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 94799079
N-(1-benzyl-2-oxopyrrolidin-3-yl)-1-phenylmethanesulfonamide
CID 47083121
N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide
CID 54056382

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide (CID 70121875) is N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide is Nc1ncnc2c(CN3CC[C@H](NS(=O)(=O)c4sc5ccccc5c4Cl)C3=O)csc12.
What is the InChIKey of N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide?
The InChIKey is GGYKVPVAKPVBDX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16ClN5O3S3/c20-14-11-3-1-2-4-13(11)30-19(14)31(27,28)24-12-5-6-25(18(12)26)7-10-8-29-16-15(10)22-9-23-17(16)21/h1-4,8-9,12,24H,5-7H2,(H2,21,22,23)/t12-/m0/s1.
What are the key properties of N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide?
N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-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[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 70121875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).