N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C23H25N3O4S3 — CID 40903374

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESC[C@@H]1CCc2c(sc3nc(SCC(=O)N[C@H]4CCS(=O)(=O)C4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C23H25N3O4S3/c1-14-7-8-17-18(11-14)32-21-20(17)22(28)26(16-5-3-2-4-6-16)23(25-21)31-12-19(27)24-15-9-10-33(29,30)13-15/h2-6,14-15H,7-13H2,1H3,(H,24,27)/t14-,15+/m1/s1
InChIKeyJWIGEQIKEZAQMW-CABCVRRESA-N
MW503.67 g/mol
LogP2.97
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 40903374) has the molecular formula C23H25N3O4S3 and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID40903374
Molecular FormulaC23H25N3O4S3
Molecular Weight503.67 g/mol
Exact Mass503.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESC[C@@H]1CCc2c(sc3nc(SCC(=O)N[C@H]4CCS(=O)(=O)C4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C23H25N3O4S3/c1-14-7-8-17-18(11-14)32-21-20(17)22(28)26(16-5-3-2-4-6-16)23(25-21)31-12-19(27)24-15-9-10-33(29,30)13-15/h2-6,14-15H,7-13H2,1H3,(H,24,27)/t14-,15+/m1/s1
InChIKeyJWIGEQIKEZAQMW-CABCVRRESA-N
XLogP2.97
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-cyclopropyl-2-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2102641
N-ethyl-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4517932
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 98407018
2-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 7367509
2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 40942619
N-(4-acetylphenyl)-2-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1157880
N-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3617764
N-cyclopropyl-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2595854
N-(4-tert-butylphenyl)-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 25403466
N-(4-ethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 44640113
2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4203370
N-(3,4-dimethylphenyl)-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2069359

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 40903374) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is C[C@@H]1CCc2c(sc3nc(SCC(=O)N[C@H]4CCS(=O)(=O)C4)n(-c4ccccc4)c(=O)c23)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is JWIGEQIKEZAQMW-CABCVRRESA-N. The full InChI is InChI=1S/C23H25N3O4S3/c1-14-7-8-17-18(11-14)32-21-20(17)22(28)26(16-5-3-2-4-6-16)23(25-21)31-12-19(27)24-15-9-10-33(29,30)13-15/h2-6,14-15H,7-13H2,1H3,(H,24,27)/t14-,15+/m1/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 503.67 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 40903374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).