5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C15H17N5OS3 — CID 7789398

About 5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7789398) has the molecular formula C15H17N5OS3 and a molecular weight of 379.54 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 7789398
• Molecular Formula: C15H17N5OS3
• Molecular Weight: 379.54 g/mol
• Exact Mass: 379.06
• IUPAC Name: 5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCNc1nnc(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)s1
• InChI: InChI=1S/C15H17N5OS3/c1-5-6-16-14-19-20-15(24-14)23-9(4)11-17-12(21)10-7(2)8(3)22-13(10)18-11/h5,9H,1,6H2,2-4H3,(H,16,19)(H,17,18,21)/t9-/m0/s1
• InChIKey: GOPCLIHRRMBHCI-VIFPVBQESA-N
• XLogP: 3.90
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.54
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 7789398) is 5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is C=CCNc1nnc(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)s1.

What is the InChIKey of 5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is GOPCLIHRRMBHCI-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17N5OS3/c1-5-6-16-14-19-20-15(24-14)23-9(4)11-17-12(21)10-7(2)8(3)22-13(10)18-11/h5,9H,1,6H2,2-4H3,(H,16,19)(H,17,18,21)/t9-/m0/s1.

What are the key properties of 5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 379.54 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7789398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).