(3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

C31H43N5O3S2 — CID 10483686

IUPAC(3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
SMILESCC(C)N(C)C1CCC(N2CC[C@H](Nc3ncnc4cc(C(C)(C)C)sc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C31H43N5O3S2/c1-20(2)35(6)22-12-13-26(21(16-22)18-41(38,39)23-10-8-7-9-11-23)36-15-14-24(30(36)37)34-29-28-25(32-19-33-29)17-27(40-28)31(3,4)5/h7-11,17,19-22,24,26H,12-16,18H2,1-6H3,(H,32,33,34)/t21-,22?,24-,26?/m0/s1
InChIKeyYTQNUDFAGHRKLP-KGJKOCGYSA-N
MW597.85 g/mol
LogP5.35
Rot. Bonds8

About (3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

(3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one (PubChem CID 10483686) has the molecular formula C31H43N5O3S2 and a molecular weight of 597.85 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
PubChem CID10483686
Molecular FormulaC31H43N5O3S2
Molecular Weight597.85 g/mol
Exact Mass597.28
IUPAC Name(3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
SMILESCC(C)N(C)C1CCC(N2CC[C@H](Nc3ncnc4cc(C(C)(C)C)sc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C31H43N5O3S2/c1-20(2)35(6)22-12-13-26(21(16-22)18-41(38,39)23-10-8-7-9-11-23)36-15-14-24(30(36)37)34-29-28-25(32-19-33-29)17-27(40-28)31(3,4)5/h7-11,17,19-22,24,26H,12-16,18H2,1-6H3,(H,32,33,34)/t21-,22?,24-,26?/m0/s1
InChIKeyYTQNUDFAGHRKLP-KGJKOCGYSA-N
XLogP5.35
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.85
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one (CID 10483686) is (3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one is CC(C)N(C)C1CCC(N2CC[C@H](Nc3ncnc4cc(C(C)(C)C)sc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?
The InChIKey is YTQNUDFAGHRKLP-KGJKOCGYSA-N. The full InChI is InChI=1S/C31H43N5O3S2/c1-20(2)35(6)22-12-13-26(21(16-22)18-41(38,39)23-10-8-7-9-11-23)36-15-14-24(30(36)37)34-29-28-25(32-19-33-29)17-27(40-28)31(3,4)5/h7-11,17,19-22,24,26H,12-16,18H2,1-6H3,(H,32,33,34)/t21-,22?,24-,26?/m0/s1.
What are the key properties of (3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?
(3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one has a molecular weight of 597.85 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 10483686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).