1-[(2R)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea

C28H41N3O3S — CID 93171464

About 1-[(2R)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea

1-[(2R)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea (PubChem CID 93171464) has the molecular formula C28H41N3O3S and a molecular weight of 499.72 g/mol. Its IUPAC name is 1-[(2R)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(2R)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea
• PubChem CID: 93171464
• Molecular Formula: C28H41N3O3S
• Molecular Weight: 499.72 g/mol
• Exact Mass: 499.29
• IUPAC Name: 1-[(2R)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea
• SMILES: CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)NC(C)C
• InChI: InChI=1S/C28H41N3O3S/c1-7-21(6)16-30(28(33)29-20(4)5)17-27(32)31-14-12-26-24(13-15-35-26)25(31)18-34-23-10-8-22(9-11-23)19(2)3/h8-11,13,15,19-21,25H,7,12,14,16-18H2,1-6H3,(H,29,33)/t21-,25+/m1/s1
• InChIKey: NLLUZXXQWMRBGK-BWKNWUBXSA-N
• XLogP: 5.84
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.72
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea?

The IUPAC name of 1-[(2R)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea (CID 93171464) is 1-[(2R)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[(2R)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[(2R)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea is CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)NC(C)C.

What is the InChIKey of 1-[(2R)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea?

The InChIKey is NLLUZXXQWMRBGK-BWKNWUBXSA-N. The full InChI is InChI=1S/C28H41N3O3S/c1-7-21(6)16-30(28(33)29-20(4)5)17-27(32)31-14-12-26-24(13-15-35-26)25(31)18-34-23-10-8-22(9-11-23)19(2)3/h8-11,13,15,19-21,25H,7,12,14,16-18H2,1-6H3,(H,29,33)/t21-,25+/m1/s1.

What are the key properties of 1-[(2R)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea?

1-[(2R)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea has a molecular weight of 499.72 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-methylbutyl]-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 93171464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).