N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide

C21H18ClN5O3S2 — CID 54112718

IUPACN-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESNc1ncnc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)cc12
InChIInChI=1S/C21H18ClN5O3S2/c22-14-3-2-13-8-19(31-18(13)9-14)32(29,30)26-17-5-6-27(21(17)28)10-12-1-4-16-15(7-12)20(23)25-11-24-16/h1-4,7-9,11,17,26H,5-6,10H2,(H2,23,24,25)/t17-/m0/s1
InChIKeyNIFHKMJHDHHYAD-KRWDZBQOSA-N
MW487.99 g/mol
LogP3.16
Rot. Bonds5

About N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide

N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide (PubChem CID 54112718) has the molecular formula C21H18ClN5O3S2 and a molecular weight of 487.99 g/mol. Its IUPAC name is N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
PubChem CID54112718
Molecular FormulaC21H18ClN5O3S2
Molecular Weight487.99 g/mol
Exact Mass487.05
IUPAC NameN-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESNc1ncnc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)cc12
InChIInChI=1S/C21H18ClN5O3S2/c22-14-3-2-13-8-19(31-18(13)9-14)32(29,30)26-17-5-6-27(21(17)28)10-12-1-4-16-15(7-12)20(23)25-11-24-16/h1-4,7-9,11,17,26H,5-6,10H2,(H2,23,24,25)/t17-/m0/s1
InChIKeyNIFHKMJHDHHYAD-KRWDZBQOSA-N
XLogP3.16
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 70113523
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-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 54005912
6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 54398462
N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
CID 5110
1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde
CID 174415010
N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-sulfonamide
CID 57218122
3-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzamide;2,2,2-trifluoroacetic acid
CID 70261551
6-chloro-N-[2-oxo-1-(2-oxo-2-piperidin-1-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 20581390
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one
CID 54117126
(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 20680552
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one
CID 54143172

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide (CID 54112718) is N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide is Nc1ncnc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ccc(Cl)cc5s4)C3=O)cc12.
What is the InChIKey of N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The InChIKey is NIFHKMJHDHHYAD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18ClN5O3S2/c22-14-3-2-13-8-19(31-18(13)9-14)32(29,30)26-17-5-6-27(21(17)28)10-12-1-4-16-15(7-12)20(23)25-11-24-16/h1-4,7-9,11,17,26H,5-6,10H2,(H2,23,24,25)/t17-/m0/s1.
What are the key properties of N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide has a molecular weight of 487.99 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 54112718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).