1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea

C22H29N3O2S — CID 86900693

About 1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea

1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea (PubChem CID 86900693) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea
• PubChem CID: 86900693
• Molecular Formula: C22H29N3O2S
• Molecular Weight: 399.56 g/mol
• Exact Mass: 399.20
• IUPAC Name: 1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea
• SMILES: O=C(NCCOCC1CC1)NCC(c1ccccc1)N1CCc2sccc2C1
• InChI: InChI=1S/C22H29N3O2S/c26-22(23-10-12-27-16-17-6-7-17)24-14-20(18-4-2-1-3-5-18)25-11-8-21-19(15-25)9-13-28-21/h1-5,9,13,17,20H,6-8,10-12,14-16H2,(H2,23,24,26)
• InChIKey: CAKGASBOCJGATP-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.56
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea?

The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea (CID 86900693) is 1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea.

What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea?

The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea is O=C(NCCOCC1CC1)NCC(c1ccccc1)N1CCc2sccc2C1.

What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea?

The InChIKey is CAKGASBOCJGATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c26-22(23-10-12-27-16-17-6-7-17)24-14-20(18-4-2-1-3-5-18)25-11-8-21-19(15-25)9-13-28-21/h1-5,9,13,17,20H,6-8,10-12,14-16H2,(H2,23,24,26).

What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea?

1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea has a molecular weight of 399.56 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea is sourced from PubChem (CID 86900693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).