1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea

C25H35N3O4S — CID 93171528

About 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea

1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea (PubChem CID 93171528) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea
• PubChem CID: 93171528
• Molecular Formula: C25H35N3O4S
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.23
• IUPAC Name: 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea
• SMILES: CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)NC(C)C
• InChI: InChI=1S/C25H35N3O4S/c1-6-18(4)28(25(30)26-17(2)3)15-24(29)27-12-10-23-21(11-13-33-23)22(27)16-32-20-9-7-8-19(14-20)31-5/h7-9,11,13-14,17-18,22H,6,10,12,15-16H2,1-5H3,(H,26,30)/t18-,22-/m1/s1
• InChIKey: YIVNYQDAJLSPEL-XMSQKQJNSA-N
• XLogP: 4.48
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea?

The IUPAC name of 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea (CID 93171528) is 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea is CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)NC(C)C.

What is the InChIKey of 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea?

The InChIKey is YIVNYQDAJLSPEL-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-6-18(4)28(25(30)26-17(2)3)15-24(29)27-12-10-23-21(11-13-33-23)22(27)16-32-20-9-7-8-19(14-20)31-5/h7-9,11,13-14,17-18,22H,6,10,12,15-16H2,1-5H3,(H,26,30)/t18-,22-/m1/s1.

What are the key properties of 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea?

1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea has a molecular weight of 473.64 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea is sourced from PubChem (CID 93171528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).