1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C36H38BrN5O5S2 — CID 10123228

About 1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 10123228) has the molecular formula C36H38BrN5O5S2 and a molecular weight of 764.77 g/mol. Its IUPAC name is 1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• PubChem CID: 10123228
• Molecular Formula: C36H38BrN5O5S2
• Molecular Weight: 764.77 g/mol
• Exact Mass: 763.15
• IUPAC Name: 1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• SMILES: COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1NS(=O)(=O)c1ccc(Br)s1
• InChI: InChI=1S/C36H38BrN5O5S2/c1-36(2,3)24-19-30(34(46-4)31(20-24)41-49(44,45)33-14-13-32(37)48-33)40-35(43)39-29-12-11-26(27-7-5-6-8-28(27)29)23-9-10-25(38-21-23)22-42-15-17-47-18-16-42/h5-14,19-21,41H,15-18,22H2,1-4H3,(H2,39,40,43)
• InChIKey: PZESRQOKOLQYKL-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.77
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 10123228) is 1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1NS(=O)(=O)c1ccc(Br)s1.

What is the InChIKey of 1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The InChIKey is PZESRQOKOLQYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38BrN5O5S2/c1-36(2,3)24-19-30(34(46-4)31(20-24)41-49(44,45)33-14-13-32(37)48-33)40-35(43)39-29-12-11-26(27-7-5-6-8-28(27)29)23-9-10-25(38-21-23)22-42-15-17-47-18-16-42/h5-14,19-21,41H,15-18,22H2,1-4H3,(H2,39,40,43).

What are the key properties of 1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 764.77 g/mol, XLogP of 8.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10123228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).