1-(cyclopropylmethyl)-3-ethyl-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea

C24H31N3O4S — CID 42682647

About 1-(cyclopropylmethyl)-3-ethyl-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea

1-(cyclopropylmethyl)-3-ethyl-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (PubChem CID 42682647) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-ethyl-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-3-ethyl-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• PubChem CID: 42682647
• Molecular Formula: C24H31N3O4S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.20
• IUPAC Name: 1-(cyclopropylmethyl)-3-ethyl-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• SMILES: CCNC(=O)N(CC(=O)N1CCc2sccc2C1COc1cccc(OC)c1)CC1CC1
• InChI: InChI=1S/C24H31N3O4S/c1-3-25-24(29)26(14-17-7-8-17)15-23(28)27-11-9-22-20(10-12-32-22)21(27)16-31-19-6-4-5-18(13-19)30-2/h4-6,10,12-13,17,21H,3,7-9,11,14-16H2,1-2H3,(H,25,29)
• InChIKey: JHYWBLVJAHRVLI-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (CID 42682647) is 1-(cyclopropylmethyl)-3-ethyl-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea.

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

The canonical SMILES for 1-(cyclopropylmethyl)-3-ethyl-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is CCNC(=O)N(CC(=O)N1CCc2sccc2C1COc1cccc(OC)c1)CC1CC1.

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

The InChIKey is JHYWBLVJAHRVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-3-25-24(29)26(14-17-7-8-17)15-23(28)27-11-9-22-20(10-12-32-22)21(27)16-31-19-6-4-5-18(13-19)30-2/h4-6,10,12-13,17,21H,3,7-9,11,14-16H2,1-2H3,(H,25,29).

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

1-(cyclopropylmethyl)-3-ethyl-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea has a molecular weight of 457.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-3-ethyl-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 42682647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).