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

C16H21N3O4S2 — CID 127319719

IUPAC3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide
SMILESCc1sc2nc(CCC(=O)NC3CCCS(=O)(=O)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H21N3O4S2/c1-9-10(2)24-16-14(9)15(21)18-12(19-16)5-6-13(20)17-11-4-3-7-25(22,23)8-11/h11H,3-8H2,1-2H3,(H,17,20)(H,18,19,21)
InChIKeyYRMFVRHQFICXBW-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.23
Rot. Bonds4

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

3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide (PubChem CID 127319719) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide
PubChem CID127319719
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide
SMILESCc1sc2nc(CCC(=O)NC3CCCS(=O)(=O)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H21N3O4S2/c1-9-10(2)24-16-14(9)15(21)18-12(19-16)5-6-13(20)17-11-4-3-7-25(22,23)8-11/h11H,3-8H2,1-2H3,(H,17,20)(H,18,19,21)
InChIKeyYRMFVRHQFICXBW-UHFFFAOYSA-N
XLogP1.23
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide?
The IUPAC name of 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide (CID 127319719) is 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide?
The canonical SMILES for 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide is Cc1sc2nc(CCC(=O)NC3CCCS(=O)(=O)C3)[nH]c(=O)c2c1C.
What is the InChIKey of 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide?
The InChIKey is YRMFVRHQFICXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-9-10(2)24-16-14(9)15(21)18-12(19-16)5-6-13(20)17-11-4-3-7-25(22,23)8-11/h11H,3-8H2,1-2H3,(H,17,20)(H,18,19,21).
What are the key properties of 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide?
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide has a molecular weight of 383.50 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide is sourced from PubChem (CID 127319719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).