12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide

C22H26N6O4S — CID 170981398

IUPAC12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide
SMILESCCn1c(=O)[nH]c2cc(CN3CCN4c5ccc(C(=O)NC)c(=O)n5CCC4C3)sc2c1=O
InChIInChI=1S/C22H26N6O4S/c1-3-26-21(31)18-16(24-22(26)32)10-14(33-18)12-25-8-9-27-13(11-25)6-7-28-17(27)5-4-15(20(28)30)19(29)23-2/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,23,29)(H,24,32)
InChIKeyKOHLSUSMDCEFTQ-UHFFFAOYSA-N
MW470.56 g/mol
LogP0.39
Rot. Bonds4

About 12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide

12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide (PubChem CID 170981398) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide
PubChem CID170981398
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC Name12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide
SMILESCCn1c(=O)[nH]c2cc(CN3CCN4c5ccc(C(=O)NC)c(=O)n5CCC4C3)sc2c1=O
InChIInChI=1S/C22H26N6O4S/c1-3-26-21(31)18-16(24-22(26)32)10-14(33-18)12-25-8-9-27-13(11-25)6-7-28-17(27)5-4-15(20(28)30)19(29)23-2/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,23,29)(H,24,32)
InChIKeyKOHLSUSMDCEFTQ-UHFFFAOYSA-N
XLogP0.39
TPSA112.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide?
The IUPAC name of 12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide (CID 170981398) is 12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide.
What is the SMILES notation for 12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide?
The canonical SMILES for 12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide is CCn1c(=O)[nH]c2cc(CN3CCN4c5ccc(C(=O)NC)c(=O)n5CCC4C3)sc2c1=O.
What is the InChIKey of 12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide?
The InChIKey is KOHLSUSMDCEFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-3-26-21(31)18-16(24-22(26)32)10-14(33-18)12-25-8-9-27-13(11-25)6-7-28-17(27)5-4-15(20(28)30)19(29)23-2/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,23,29)(H,24,32).
What are the key properties of 12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide?
12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide has a molecular weight of 470.56 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide is sourced from PubChem (CID 170981398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).