(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C23H20Cl2N4O2S3 — CID 2104116

About (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 2104116) has the molecular formula C23H20Cl2N4O2S3 and a molecular weight of 551.55 g/mol. Its IUPAC name is (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
• PubChem CID: 2104116
• Molecular Formula: C23H20Cl2N4O2S3
• Molecular Weight: 551.55 g/mol
• Exact Mass: 550.01
• IUPAC Name: (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
• SMILES: C=CCn1c(S[C@H](C)C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc2sc(CC)cc2c1=O
• InChI: InChI=1S/C23H20Cl2N4O2S3/c1-4-8-29-21(31)15-10-14(5-2)34-20(15)28-23(29)33-12(3)19(30)27-22-26-18(11-32-22)13-6-7-16(24)17(25)9-13/h4,6-7,9-12H,1,5,8H2,2-3H3,(H,26,27,30)/t12-/m1/s1
• InChIKey: RRNULOHQKHGPDX-GFCCVEGCSA-N
• XLogP: 6.76
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
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 (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?

The IUPAC name of (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 2104116) is (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

What is the SMILES notation for (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?

The canonical SMILES for (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is C=CCn1c(S[C@H](C)C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc2sc(CC)cc2c1=O.

What is the InChIKey of (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?

The InChIKey is RRNULOHQKHGPDX-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2S3/c1-4-8-29-21(31)15-10-14(5-2)34-20(15)28-23(29)33-12(3)19(30)27-22-26-18(11-32-22)13-6-7-16(24)17(25)9-13/h4,6-7,9-12H,1,5,8H2,2-3H3,(H,26,27,30)/t12-/m1/s1.

What are the key properties of (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?

(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 551.55 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 2104116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).