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

C19H18ClN3O3S — CID 94670787

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

N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 94670787) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
• PubChem CID: 94670787
• Molecular Formula: C19H18ClN3O3S
• Molecular Weight: 403.89 g/mol
• Exact Mass: 403.08
• IUPAC Name: N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
• SMILES: O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1cc(Cl)ccc1O
• InChI: InChI=1S/C19H18ClN3O3S/c20-10-5-6-13(24)12(9-10)21-16(25)8-7-15-22-18(26)17-11-3-1-2-4-14(11)27-19(17)23-15/h5-6,9,24H,1-4,7-8H2,(H,21,25)(H,22,23,26)
• InChIKey: PKKXQCRJHWDACR-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.89
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 94670787) is N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

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

The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1cc(Cl)ccc1O.

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

The InChIKey is PKKXQCRJHWDACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c20-10-5-6-13(24)12(9-10)21-16(25)8-7-15-22-18(26)17-11-3-1-2-4-14(11)27-19(17)23-15/h5-6,9,24H,1-4,7-8H2,(H,21,25)(H,22,23,26).

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

N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide has a molecular weight of 403.89 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 94670787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).