3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C18H15N5O4S — CID 55380961

IUPAC3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1nc2sccc2c(=O)n1NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C18H15N5O4S/c1-10-19-16-13(7-9-28-16)18(27)23(10)20-14(24)6-8-22-17(26)12-5-3-2-4-11(12)15(25)21-22/h2-5,7,9H,6,8H2,1H3,(H,20,24)(H,21,25)
InChIKeyKJFSMJMSJCKCEZ-UHFFFAOYSA-N
MW397.42 g/mol
LogP0.93
Rot. Bonds4

About 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 55380961) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID55380961
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1nc2sccc2c(=O)n1NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C18H15N5O4S/c1-10-19-16-13(7-9-28-16)18(27)23(10)20-14(24)6-8-22-17(26)12-5-3-2-4-11(12)15(25)21-22/h2-5,7,9H,6,8H2,1H3,(H,20,24)(H,21,25)
InChIKeyKJFSMJMSJCKCEZ-UHFFFAOYSA-N
XLogP0.93
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 55380961) is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is Cc1nc2sccc2c(=O)n1NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is KJFSMJMSJCKCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-10-19-16-13(7-9-28-16)18(27)23(10)20-14(24)6-8-22-17(26)12-5-3-2-4-11(12)15(25)21-22/h2-5,7,9H,6,8H2,1H3,(H,20,24)(H,21,25).
What are the key properties of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 397.42 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 55380961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).