N-(5-chloro-2-pyridinyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

C21H23ClN4O2S2 — CID 16542081

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

N-(5-chloro-2-pyridinyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 16542081) has the molecular formula C21H23ClN4O2S2 and a molecular weight of 463.03 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 16542081
• Molecular Formula: C21H23ClN4O2S2
• Molecular Weight: 463.03 g/mol
• Exact Mass: 462.10
• IUPAC Name: N-(5-chloro-2-pyridinyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: CCn1c(SC(C)C(=O)Nc2ccc(Cl)cn2)nc2sc3c(c2c1=O)CCC(C)C3
• InChI: InChI=1S/C21H23ClN4O2S2/c1-4-26-20(28)17-14-7-5-11(2)9-15(14)30-19(17)25-21(26)29-12(3)18(27)24-16-8-6-13(22)10-23-16/h6,8,10-12H,4-5,7,9H2,1-3H3,(H,23,24,27)
• InChIKey: QTFWSCHQIKJKGD-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.03
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 16542081) is N-(5-chloro-2-pyridinyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is CCn1c(SC(C)C(=O)Nc2ccc(Cl)cn2)nc2sc3c(c2c1=O)CCC(C)C3.

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

The InChIKey is QTFWSCHQIKJKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S2/c1-4-26-20(28)17-14-7-5-11(2)9-15(14)30-19(17)25-21(26)29-12(3)18(27)24-16-8-6-13(22)10-23-16/h6,8,10-12H,4-5,7,9H2,1-3H3,(H,23,24,27).

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

N-(5-chloro-2-pyridinyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 463.03 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 16542081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).