ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

C20H21N5O3S2 — CID 144966900

About ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 144966900) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
• PubChem CID: 144966900
• Molecular Formula: C20H21N5O3S2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.11
• IUPAC Name: ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
• SMILES: CCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4OC)NNS5)c23)C1
• InChI: InChI=1S/C20H21N5O3S2/c1-3-28-20(26)10-4-5-11-15(6-10)29-19-17(11)18(21-9-22-19)23-12-8-16-13(24-25-30-16)7-14(12)27-2/h7-10,24-25H,3-6H2,1-2H3,(H,21,22,23)/t10-/m0/s1
• InChIKey: KPTQIUJEMLVRIP-JTQLQIEISA-N
• XLogP: 4.05
• TPSA: 97.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

The IUPAC name of ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (CID 144966900) is ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.

What is the SMILES notation for ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

The canonical SMILES for ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is CCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4OC)NNS5)c23)C1.

What is the InChIKey of ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

The InChIKey is KPTQIUJEMLVRIP-JTQLQIEISA-N. The full InChI is InChI=1S/C20H21N5O3S2/c1-3-28-20(26)10-4-5-11-15(6-10)29-19-17(11)18(21-9-22-19)23-12-8-16-13(24-25-30-16)7-14(12)27-2/h7-10,24-25H,3-6H2,1-2H3,(H,21,22,23)/t10-/m0/s1.

What are the key properties of ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 144966900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).