2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide

C20H25N5O2S3 — CID 144966898

About 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide

2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide (PubChem CID 144966898) has the molecular formula C20H25N5O2S3 and a molecular weight of 463.65 g/mol. Its IUPAC name is 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide.

Molecular Properties

• Compound Name: 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide
• PubChem CID: 144966898
• Molecular Formula: C20H25N5O2S3
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.12
• IUPAC Name: 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide
• SMILES: COc1cc(N)c(S)cc1Nc1ncnc2sc3c(c12)CCCC3.CSN(C)C=O
• InChI: InChI=1S/C17H18N4OS2.C3H7NOS/c1-22-12-6-10(18)13(23)7-11(12)21-16-15-9-4-2-3-5-14(9)24-17(15)20-8-19-16;1-4(3-5)6-2/h6-8,23H,2-5,18H2,1H3,(H,19,20,21);3H,1-2H3
• InChIKey: XVXUKHXJPVQZLH-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 93.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.65
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide?

The IUPAC name of 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide (CID 144966898) is 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide.

What is the SMILES notation for 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide?

The canonical SMILES for 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide is COc1cc(N)c(S)cc1Nc1ncnc2sc3c(c12)CCCC3.CSN(C)C=O.

What is the InChIKey of 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide?

The InChIKey is XVXUKHXJPVQZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2.C3H7NOS/c1-22-12-6-10(18)13(23)7-11(12)21-16-15-9-4-2-3-5-14(9)24-17(15)20-8-19-16;1-4(3-5)6-2/h6-8,23H,2-5,18H2,1H3,(H,19,20,21);3H,1-2H3.

What are the key properties of 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide?

2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide has a molecular weight of 463.65 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;N-methyl-N-methylsulfanylformamide is sourced from PubChem (CID 144966898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).