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

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

1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea (PubChem CID 93172014) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name	1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea
PubChem CID	93172014
Molecular Formula	C25H35N3O4S
Molecular Weight	473.64 g/mol
Exact Mass	473.23
IUPAC Name	1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea
SMILES	COCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)NC(C)C
InChI	InChI=1S/C25H35N3O4S/c1-18(2)26-25(30)27(12-5-14-31-4)16-24(29)28-13-10-23-21(11-15-33-23)22(28)17-32-20-8-6-19(3)7-9-20/h6-9,11,15,18,22H,5,10,12-14,16-17H2,1-4H3,(H,26,30)/t22-/m0/s1
InChIKey	ICVXSTXZUFMQRT-QFIPXVFZSA-N
XLogP	4.02
TPSA	71.11 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea (CID 93172014) is 1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)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-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea?

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

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

The InChIKey is ICVXSTXZUFMQRT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-18(2)26-25(30)27(12-5-14-31-4)16-24(29)28-13-10-23-21(11-15-33-23)22(28)17-32-20-8-6-19(3)7-9-20/h6-9,11,15,18,22H,5,10,12-14,16-17H2,1-4H3,(H,26,30)/t22-/m0/s1.

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

1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)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 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxypropyl)-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea is sourced from PubChem (CID 93172014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).