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

C20H27N3O4S3 — CID 40903359

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H27N3O4S3/c1-3-9-23-19(25)17-14-6-4-5-7-15(14)29-18(17)21-20(23)28-11-16(24)22(2)13-8-10-30(26,27)12-13/h13H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyJXCNEIXLRMOWFA-ZDUSSCGKSA-N
MW469.65 g/mol
LogP2.48
Rot. Bonds6

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

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 40903359) has the molecular formula C20H27N3O4S3 and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-oxo-3-propyl-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]-N-methyl-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID40903359
Molecular FormulaC20H27N3O4S3
Molecular Weight469.65 g/mol
Exact Mass469.12
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H27N3O4S3/c1-3-9-23-19(25)17-14-6-4-5-7-15(14)29-18(17)21-20(23)28-11-16(24)22(2)13-8-10-30(26,27)12-13/h13H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyJXCNEIXLRMOWFA-ZDUSSCGKSA-N
XLogP2.48
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3991950
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 2532514
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2475650
2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7558097
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 37135805
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2481736
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329761
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 2472664
N-cyclohexyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
CID 2417561
2-[[(7S)-3-(4-chlorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 6599719
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 42985121
N-butyl-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 42008953

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-oxo-3-propyl-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]-N-methyl-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 40903359) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-oxo-3-propyl-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]-N-methyl-2-[(4-oxo-3-propyl-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]-N-methyl-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is JXCNEIXLRMOWFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H27N3O4S3/c1-3-9-23-19(25)17-14-6-4-5-7-15(14)29-18(17)21-20(23)28-11-16(24)22(2)13-8-10-30(26,27)12-13/h13H,3-12H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 469.65 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 40903359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).