2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide

C20H29N3O4S3 — CID 42905090

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide
SMILESCc1sc2nc(CSC(C)C(=O)N(CC(C)C)C3CCS(=O)(=O)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H29N3O4S3/c1-11(2)8-23(15-6-7-30(26,27)10-15)20(25)14(5)28-9-16-21-18(24)17-12(3)13(4)29-19(17)22-16/h11,14-15H,6-10H2,1-5H3,(H,21,22,24)
InChIKeyPJFWPVGCDJTTRC-UHFFFAOYSA-N
MW471.67 g/mol
LogP2.89
Rot. Bonds7

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide (PubChem CID 42905090) has the molecular formula C20H29N3O4S3 and a molecular weight of 471.67 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide
PubChem CID42905090
Molecular FormulaC20H29N3O4S3
Molecular Weight471.67 g/mol
Exact Mass471.13
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide
SMILESCc1sc2nc(CSC(C)C(=O)N(CC(C)C)C3CCS(=O)(=O)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H29N3O4S3/c1-11(2)8-23(15-6-7-30(26,27)10-15)20(25)14(5)28-9-16-21-18(24)17-12(3)13(4)29-19(17)22-16/h11,14-15H,6-10H2,1-5H3,(H,21,22,24)
InChIKeyPJFWPVGCDJTTRC-UHFFFAOYSA-N
XLogP2.89
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide with MolForge

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Related Compounds

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N,N-dimethylpropanamide
CID 46652400
N-(1-cyclopropylethyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 24688288
N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide
CID 134013801
(2S)-N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 7247195
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7250207
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
[2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624912
2-[[1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 56512152
(2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 42009059
[2-(methylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624899
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[1-(oxolan-2-yl)ethyl]propanamide
CID 55609525
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7250501

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide (CID 42905090) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide is Cc1sc2nc(CSC(C)C(=O)N(CC(C)C)C3CCS(=O)(=O)C3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide?
The InChIKey is PJFWPVGCDJTTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S3/c1-11(2)8-23(15-6-7-30(26,27)10-15)20(25)14(5)28-9-16-21-18(24)17-12(3)13(4)29-19(17)22-16/h11,14-15H,6-10H2,1-5H3,(H,21,22,24).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide has a molecular weight of 471.67 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 42905090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).