(2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol

C23H27ClN4O2S2 — CID 32681122

About (2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol

(2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol (PubChem CID 32681122) has the molecular formula C23H27ClN4O2S2 and a molecular weight of 491.08 g/mol. Its IUPAC name is (2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol
• PubChem CID: 32681122
• Molecular Formula: C23H27ClN4O2S2
• Molecular Weight: 491.08 g/mol
• Exact Mass: 490.13
• IUPAC Name: (2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol
• SMILES: O[C@@H](CNc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3)CN1CCOCC1
• InChI: InChI=1S/C23H27ClN4O2S2/c24-15-4-6-17(7-5-15)31-14-20-26-22(21-18-2-1-3-19(18)32-23(21)27-20)25-12-16(29)13-28-8-10-30-11-9-28/h4-7,16,29H,1-3,8-14H2,(H,25,26,27)/t16-/m0/s1
• InChIKey: NTUJABAGTSEIDR-INIZCTEOSA-N
• XLogP: 4.23
• TPSA: 70.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.08
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol?

The IUPAC name of (2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol (CID 32681122) is (2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol.

What is the SMILES notation for (2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol?

The canonical SMILES for (2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol is O[C@@H](CNc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3)CN1CCOCC1.

What is the InChIKey of (2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol?

The InChIKey is NTUJABAGTSEIDR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27ClN4O2S2/c24-15-4-6-17(7-5-15)31-14-20-26-22(21-18-2-1-3-19(18)32-23(21)27-20)25-12-16(29)13-28-8-10-30-11-9-28/h4-7,16,29H,1-3,8-14H2,(H,25,26,27)/t16-/m0/s1.

What are the key properties of (2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol?

(2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 491.08 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 32681122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).