1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-prop-2-enylurea

About 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-prop-2-enylurea

1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-prop-2-enylurea (PubChem CID 98181342) has the molecular formula C26H25Cl2N3O3S and a molecular weight of 530.48 g/mol. Its IUPAC name is 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name	1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-prop-2-enylurea
PubChem CID	98181342
Molecular Formula	C26H25Cl2N3O3S
Molecular Weight	530.48 g/mol
Exact Mass	529.10
IUPAC Name	1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-prop-2-enylurea
SMILES	C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1
InChI	InChI=1S/C26H25Cl2N3O3S/c1-2-12-30(26(33)29-20-5-3-4-19(28)15-20)16-25(32)31-13-10-24-22(11-14-35-24)23(31)17-34-21-8-6-18(27)7-9-21/h2-9,11,14-15,23H,1,10,12-13,16-17H2,(H,29,33)/t23-/m1/s1
InChIKey	KTAATDJDVACAHY-HSZRJFAPSA-N
XLogP	6.28
TPSA	61.88 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-prop-2-enylurea?

The IUPAC name of 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-prop-2-enylurea (CID 98181342) is 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-prop-2-enylurea.

What is the SMILES notation for 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-prop-2-enylurea?

The canonical SMILES for 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-prop-2-enylurea is C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1.

What is the InChIKey of 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-prop-2-enylurea?

The InChIKey is KTAATDJDVACAHY-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3S/c1-2-12-30(26(33)29-20-5-3-4-19(28)15-20)16-25(32)31-13-10-24-22(11-14-35-24)23(31)17-34-21-8-6-18(27)7-9-21/h2-9,11,14-15,23H,1,10,12-13,16-17H2,(H,29,33)/t23-/m1/s1.

What are the key properties of 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-prop-2-enylurea?

1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-prop-2-enylurea has a molecular weight of 530.48 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-prop-2-enylurea is sourced from PubChem (CID 98181342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).