N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C18H14Cl2N4O2S3 — CID 55511816

About N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 55511816) has the molecular formula C18H14Cl2N4O2S3 and a molecular weight of 485.44 g/mol. Its IUPAC name is N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
• PubChem CID: 55511816
• Molecular Formula: C18H14Cl2N4O2S3
• Molecular Weight: 485.44 g/mol
• Exact Mass: 483.97
• IUPAC Name: N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
• SMILES: Cc1sc2ncn(CCC(=O)Nc3nc(-c4cc(Cl)sc4Cl)cs3)c(=O)c2c1C
• InChI: InChI=1S/C18H14Cl2N4O2S3/c1-8-9(2)28-16-14(8)17(26)24(7-21-16)4-3-13(25)23-18-22-11(6-27-18)10-5-12(19)29-15(10)20/h5-7H,3-4H2,1-2H3,(H,22,23,25)
• InChIKey: XXUJMWJXCBHYDW-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.44
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?

The IUPAC name of N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 55511816) is N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

What is the SMILES notation for N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?

The canonical SMILES for N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is Cc1sc2ncn(CCC(=O)Nc3nc(-c4cc(Cl)sc4Cl)cs3)c(=O)c2c1C.

What is the InChIKey of N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?

The InChIKey is XXUJMWJXCBHYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2S3/c1-8-9(2)28-16-14(8)17(26)24(7-21-16)4-3-13(25)23-18-22-11(6-27-18)10-5-12(19)29-15(10)20/h5-7H,3-4H2,1-2H3,(H,22,23,25).

What are the key properties of N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?

N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 485.44 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 55511816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).