1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-oxo-λ6-sulfanylidene]urea

C28H34N4O4S2 — CID 146570708

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-oxo-λ6-sulfanylidene]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-oxo-λ6-sulfanylidene]urea (PubChem CID 146570708) has the molecular formula C28H34N4O4S2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-oxo-λ6-sulfanylidene]urea.

Molecular Properties

• Compound Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-oxo-λ6-sulfanylidene]urea
• PubChem CID: 146570708
• Molecular Formula: C28H34N4O4S2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.20
• IUPAC Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-oxo-λ6-sulfanylidene]urea
• SMILES: COc1ccc([C@@H](C)NS(=O)(=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c2cnc(C(C)(C)O)s2)cc1
• InChI: InChI=1S/C28H34N4O4S2/c1-17(18-11-13-21(36-4)14-12-18)31-38(35,24-16-29-26(37-24)28(2,3)34)32-27(33)30-25-22-9-5-7-19(22)15-20-8-6-10-23(20)25/h11-17,34H,5-10H2,1-4H3,(H2,30,31,32,33,35)/t17-,38?/m1/s1
• InChIKey: FZPJSVIVWVCICT-RMMAMLODSA-N
• XLogP: 5.68
• TPSA: 112.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-oxo-λ6-sulfanylidene]urea?

The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-oxo-λ6-sulfanylidene]urea (CID 146570708) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-oxo-λ6-sulfanylidene]urea.

What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-oxo-λ6-sulfanylidene]urea?

The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-oxo-λ6-sulfanylidene]urea is COc1ccc([C@@H](C)NS(=O)(=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c2cnc(C(C)(C)O)s2)cc1.

What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-oxo-λ6-sulfanylidene]urea?

The InChIKey is FZPJSVIVWVCICT-RMMAMLODSA-N. The full InChI is InChI=1S/C28H34N4O4S2/c1-17(18-11-13-21(36-4)14-12-18)31-38(35,24-16-29-26(37-24)28(2,3)34)32-27(33)30-25-22-9-5-7-19(22)15-20-8-6-10-23(20)25/h11-17,34H,5-10H2,1-4H3,(H2,30,31,32,33,35)/t17-,38?/m1/s1.

What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-oxo-λ6-sulfanylidene]urea?

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-oxo-λ6-sulfanylidene]urea has a molecular weight of 554.74 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-oxo-λ6-sulfanylidene]urea is sourced from PubChem (CID 146570708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).