N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

C19H17Cl2N3O2S2 — CID 3566503

About N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 3566503) has the molecular formula C19H17Cl2N3O2S2 and a molecular weight of 454.40 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 3566503
• Molecular Formula: C19H17Cl2N3O2S2
• Molecular Weight: 454.40 g/mol
• Exact Mass: 453.01
• IUPAC Name: N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: CC(Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C19H17Cl2N3O2S2/c1-9(16(25)22-13-7-6-10(20)8-12(13)21)27-19-23-17(26)15-11-4-2-3-5-14(11)28-18(15)24-19/h6-9H,2-5H2,1H3,(H,22,25)(H,23,24,26)
• InChIKey: SKZFYNPSUOGQII-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.40
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?

The IUPAC name of N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 3566503) is N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?

The canonical SMILES for N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is CC(Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)Nc1ccc(Cl)cc1Cl.

What is the InChIKey of N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?

The InChIKey is SKZFYNPSUOGQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S2/c1-9(16(25)22-13-7-6-10(20)8-12(13)21)27-19-23-17(26)15-11-4-2-3-5-14(11)28-18(15)24-19/h6-9H,2-5H2,1H3,(H,22,25)(H,23,24,26).

What are the key properties of N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?

N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 454.40 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 3566503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).