N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride

C20H29ClN4O2S — CID 119574309

About N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride

N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride (PubChem CID 119574309) has the molecular formula C20H29ClN4O2S and a molecular weight of 425.00 g/mol. Its IUPAC name is N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride
• PubChem CID: 119574309
• Molecular Formula: C20H29ClN4O2S
• Molecular Weight: 425.00 g/mol
• Exact Mass: 424.17
• IUPAC Name: N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride
• SMILES: CC1CCc2c(sc3nc(CCC(=O)NC(C)(CN)C4CC4)[nH]c(=O)c23)C1.Cl
• InChI: InChI=1S/C20H28N4O2S.ClH/c1-11-3-6-13-14(9-11)27-19-17(13)18(26)22-15(23-19)7-8-16(25)24-20(2,10-21)12-4-5-12;/h11-12H,3-10,21H2,1-2H3,(H,24,25)(H,22,23,26);1H
• InChIKey: KJIGJTQSXYMEGG-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 100.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.00
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride (CID 119574309) is N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride.

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

The canonical SMILES for N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride is CC1CCc2c(sc3nc(CCC(=O)NC(C)(CN)C4CC4)[nH]c(=O)c23)C1.Cl.

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

The InChIKey is KJIGJTQSXYMEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.ClH/c1-11-3-6-13-14(9-11)27-19-17(13)18(26)22-15(23-19)7-8-16(25)24-20(2,10-21)12-4-5-12;/h11-12H,3-10,21H2,1-2H3,(H,24,25)(H,22,23,26);1H.

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

N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride has a molecular weight of 425.00 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 119574309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).