2-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-5-[2-[(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-propylamino]ethyl]benzene-1,4-diol

C31H45N5O2S2 — CID 167007197

About 2-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-5-[2-[(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-propylamino]ethyl]benzene-1,4-diol

2-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-5-[2-[(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-propylamino]ethyl]benzene-1,4-diol (PubChem CID 167007197) has the molecular formula C31H45N5O2S2 and a molecular weight of 583.87 g/mol. Its IUPAC name is 2-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-5-[2-[(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-propylamino]ethyl]benzene-1,4-diol.

Molecular Properties

• Compound Name: 2-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-5-[2-[(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-propylamino]ethyl]benzene-1,4-diol
• PubChem CID: 167007197
• Molecular Formula: C31H45N5O2S2
• Molecular Weight: 583.87 g/mol
• Exact Mass: 583.30
• IUPAC Name: 2-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-5-[2-[(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-propylamino]ethyl]benzene-1,4-diol
• SMILES: CCCN(CCc1cc(O)c(CCN(CCC)[C@H]2CCc3nc(N)sc3C2)cc1O)C1CCc2cc(N)sc2C1
• InChI: InChI=1S/C31H45N5O2S2/c1-3-11-35(23-6-5-22-17-30(32)39-28(22)18-23)13-9-20-15-27(38)21(16-26(20)37)10-14-36(12-4-2)24-7-8-25-29(19-24)40-31(33)34-25/h15-17,23-24,37-38H,3-14,18-19,32H2,1-2H3,(H2,33,34)/t23?,24-/m0/s1
• InChIKey: SVOYSKKBSDGZHO-CGAIIQECSA-N
• XLogP: 5.40
• TPSA: 111.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.87
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-5-[2-[(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-propylamino]ethyl]benzene-1,4-diol?

The IUPAC name of 2-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-5-[2-[(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-propylamino]ethyl]benzene-1,4-diol (CID 167007197) is 2-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-5-[2-[(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-propylamino]ethyl]benzene-1,4-diol.

What is the SMILES notation for 2-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-5-[2-[(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-propylamino]ethyl]benzene-1,4-diol?

The canonical SMILES for 2-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-5-[2-[(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-propylamino]ethyl]benzene-1,4-diol is CCCN(CCc1cc(O)c(CCN(CCC)[C@H]2CCc3nc(N)sc3C2)cc1O)C1CCc2cc(N)sc2C1.

What is the InChIKey of 2-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-5-[2-[(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-propylamino]ethyl]benzene-1,4-diol?

The InChIKey is SVOYSKKBSDGZHO-CGAIIQECSA-N. The full InChI is InChI=1S/C31H45N5O2S2/c1-3-11-35(23-6-5-22-17-30(32)39-28(22)18-23)13-9-20-15-27(38)21(16-26(20)37)10-14-36(12-4-2)24-7-8-25-29(19-24)40-31(33)34-25/h15-17,23-24,37-38H,3-14,18-19,32H2,1-2H3,(H2,33,34)/t23?,24-/m0/s1.

What are the key properties of 2-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-5-[2-[(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-propylamino]ethyl]benzene-1,4-diol?

2-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-5-[2-[(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-propylamino]ethyl]benzene-1,4-diol has a molecular weight of 583.87 g/mol, XLogP of 5.40, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-5-[2-[(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-propylamino]ethyl]benzene-1,4-diol is sourced from PubChem (CID 167007197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).