1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea

C31H37N5O3S — CID 68776619

About 1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea

1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea (PubChem CID 68776619) has the molecular formula C31H37N5O3S and a molecular weight of 559.74 g/mol. Its IUPAC name is 1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea.

Molecular Properties

• Compound Name: 1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea
• PubChem CID: 68776619
• Molecular Formula: C31H37N5O3S
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.26
• IUPAC Name: 1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea
• SMILES: CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(NC(=O)NC5CCNCC5)c4)c3)c2C1
• InChI: InChI=1S/C31H37N5O3S/c1-31(2)18-24-27(29(36-12-14-39-15-13-36)40-28(24)26(37)19-31)21-6-11-33-25(17-21)20-4-3-5-23(16-20)35-30(38)34-22-7-9-32-10-8-22/h3-6,11,16-17,22,32H,7-10,12-15,18-19H2,1-2H3,(H2,34,35,38)
• InChIKey: DUSPBAVXZHJTKY-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea?

The IUPAC name of 1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea (CID 68776619) is 1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea.

What is the SMILES notation for 1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea?

The canonical SMILES for 1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(NC(=O)NC5CCNCC5)c4)c3)c2C1.

What is the InChIKey of 1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea?

The InChIKey is DUSPBAVXZHJTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3S/c1-31(2)18-24-27(29(36-12-14-39-15-13-36)40-28(24)26(37)19-31)21-6-11-33-25(17-21)20-4-3-5-23(16-20)35-30(38)34-22-7-9-32-10-8-22/h3-6,11,16-17,22,32H,7-10,12-15,18-19H2,1-2H3,(H2,34,35,38).

What are the key properties of 1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea?

1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea has a molecular weight of 559.74 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea is sourced from PubChem (CID 68776619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).