1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea

C21H28N4O3S2 — CID 93131614

About 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea

1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea (PubChem CID 93131614) has the molecular formula C21H28N4O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea
• PubChem CID: 93131614
• Molecular Formula: C21H28N4O3S2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.16
• IUPAC Name: 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea
• SMILES: COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1sccc1C)C(=O)NC(C)C
• InChI: InChI=1S/C21H28N4O3S2/c1-14(2)22-21(27)24(8-9-28-4)13-19(26)25-17(20-15(3)7-11-30-20)12-16(23-25)18-6-5-10-29-18/h5-7,10-11,14,17H,8-9,12-13H2,1-4H3,(H,22,27)/t17-/m0/s1
• InChIKey: MILYGOBPSLEPQM-KRWDZBQOSA-N
• XLogP: 3.86
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea?

The IUPAC name of 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea (CID 93131614) is 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea?

The canonical SMILES for 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea is COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1sccc1C)C(=O)NC(C)C.

What is the InChIKey of 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea?

The InChIKey is MILYGOBPSLEPQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O3S2/c1-14(2)22-21(27)24(8-9-28-4)13-19(26)25-17(20-15(3)7-11-30-20)12-16(23-25)18-6-5-10-29-18/h5-7,10-11,14,17H,8-9,12-13H2,1-4H3,(H,22,27)/t17-/m0/s1.

What are the key properties of 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea?

1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea has a molecular weight of 448.61 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea is sourced from PubChem (CID 93131614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).