1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea

C43H60N6O4S2 — CID 160630879

About 1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea

1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea (PubChem CID 160630879) has the molecular formula C43H60N6O4S2 and a molecular weight of 789.13 g/mol. Its IUPAC name is 1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
• PubChem CID: 160630879
• Molecular Formula: C43H60N6O4S2
• Molecular Weight: 789.13 g/mol
• Exact Mass: 788.41
• IUPAC Name: 1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
• SMILES: CNC1(CNC(=O)N[C@@H](C)Cc2ccsc2)CCCc2cc(O)ccc2C1.C[C@@H](Cc1ccsc1)NC(=O)NCC1(N(C)C)CCc2ccc(O)cc2CC1
• InChI: InChI=1S/C22H31N3O2S.C21H29N3O2S/c1-16(12-17-8-11-28-14-17)24-21(27)23-15-22(25(2)3)9-6-18-4-5-20(26)13-19(18)7-10-22;1-15(10-16-7-9-27-13-16)24-20(26)23-14-21(22-2)8-3-4-17-11-19(25)6-5-18(17)12-21/h4-5,8,11,13-14,16,26H,6-7,9-10,12,15H2,1-3H3,(H2,23,24,27);5-7,9,11,13,15,22,25H,3-4,8,10,12,14H2,1-2H3,(H2,23,24,26)/t16-,22?;15-,21?/m00/s1
• InChIKey: RHXHFKDEAQDGMQ-RXDMFKFJSA-N
• XLogP: 6.78
• TPSA: 137.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.13
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?

The IUPAC name of 1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea (CID 160630879) is 1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea.

What is the SMILES notation for 1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?

The canonical SMILES for 1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea is CNC1(CNC(=O)N[C@@H](C)Cc2ccsc2)CCCc2cc(O)ccc2C1.C[C@@H](Cc1ccsc1)NC(=O)NCC1(N(C)C)CCc2ccc(O)cc2CC1.

What is the InChIKey of 1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?

The InChIKey is RHXHFKDEAQDGMQ-RXDMFKFJSA-N. The full InChI is InChI=1S/C22H31N3O2S.C21H29N3O2S/c1-16(12-17-8-11-28-14-17)24-21(27)23-15-22(25(2)3)9-6-18-4-5-20(26)13-19(18)7-10-22;1-15(10-16-7-9-27-13-16)24-20(26)23-14-21(22-2)8-3-4-17-11-19(25)6-5-18(17)12-21/h4-5,8,11,13-14,16,26H,6-7,9-10,12,15H2,1-3H3,(H2,23,24,27);5-7,9,11,13,15,22,25H,3-4,8,10,12,14H2,1-2H3,(H2,23,24,26)/t16-,22?;15-,21?/m00/s1.

What are the key properties of 1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea?

1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea has a molecular weight of 789.13 g/mol, XLogP of 6.78, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea is sourced from PubChem (CID 160630879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).