N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide

C20H29N3O4S3 — CID 56507355

IUPACN,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3
InChIInChI=1S/C20H29N3O4S3/c1-22(2)30(25,26)12-6-11-28-20-21-18-17(15-8-3-4-9-16(15)29-18)19(24)23(20)13-14-7-5-10-27-14/h14H,3-13H2,1-2H3
InChIKeyYADKGVQRTAIZDZ-UHFFFAOYSA-N
MW471.67 g/mol
LogP2.89
Rot. Bonds8

About N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide

N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide (PubChem CID 56507355) has the molecular formula C20H29N3O4S3 and a molecular weight of 471.67 g/mol. Its IUPAC name is N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide
PubChem CID56507355
Molecular FormulaC20H29N3O4S3
Molecular Weight471.67 g/mol
Exact Mass471.13
IUPAC NameN,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3
InChIInChI=1S/C20H29N3O4S3/c1-22(2)30(25,26)12-6-11-28-20-21-18-17(15-8-3-4-9-16(15)29-18)19(24)23(20)13-14-7-5-10-27-14/h14H,3-13H2,1-2H3
InChIKeyYADKGVQRTAIZDZ-UHFFFAOYSA-N
XLogP2.89
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide with MolForge

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Related Compounds

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823877
2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7557743
10-(oxan-2-ylmethylsulfanyl)-11-(oxolan-2-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 42976716
3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40628916
2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 42975121
4-[[(7S)-7-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 7823771
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24651666
N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40972916
2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129008
2-[(1R)-2-oxocyclohexyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823880
2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40973323
2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 124838149

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide?
The IUPAC name of N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide (CID 56507355) is N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide is CN(C)S(=O)(=O)CCCSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3.
What is the InChIKey of N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide?
The InChIKey is YADKGVQRTAIZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S3/c1-22(2)30(25,26)12-6-11-28-20-21-18-17(15-8-3-4-9-16(15)29-18)19(24)23(20)13-14-7-5-10-27-14/h14H,3-13H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide?
N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide has a molecular weight of 471.67 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide is sourced from PubChem (CID 56507355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).