methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride

C22H24ClN5O6S — CID 160807378

About methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride

methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride (PubChem CID 160807378) has the molecular formula C22H24ClN5O6S and a molecular weight of 521.98 g/mol. Its IUPAC name is methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride
• PubChem CID: 160807378
• Molecular Formula: C22H24ClN5O6S
• Molecular Weight: 521.98 g/mol
• Exact Mass: 521.11
• IUPAC Name: methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride
• SMILES: CN.Cl.O=C1COc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)C(C(=O)O)CCC5)cc2N1
• InChI: InChI=1S/C21H18N4O6S.CH5N.ClH/c26-14-8-31-12-5-4-9(6-11(12)23-14)7-22-19(28)17-24-18(27)16-15-10(21(29)30)2-1-3-13(15)32-20(16)25-17;1-2;/h4-6,10H,1-3,7-8H2,(H,22,28)(H,23,26)(H,29,30)(H,24,25,27);2H2,1H3;1H
• InChIKey: BTGNBNSCPSYFKF-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 176.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.98
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride?

The IUPAC name of methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride (CID 160807378) is methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride.

What is the SMILES notation for methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride?

The canonical SMILES for methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride is CN.Cl.O=C1COc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)C(C(=O)O)CCC5)cc2N1.

What is the InChIKey of methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride?

The InChIKey is BTGNBNSCPSYFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6S.CH5N.ClH/c26-14-8-31-12-5-4-9(6-11(12)23-14)7-22-19(28)17-24-18(27)16-15-10(21(29)30)2-1-3-13(15)32-20(16)25-17;1-2;/h4-6,10H,1-3,7-8H2,(H,22,28)(H,23,26)(H,29,30)(H,24,25,27);2H2,1H3;1H.

What are the key properties of methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride?

methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride has a molecular weight of 521.98 g/mol, XLogP of 1.75, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 160807378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).