4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide

C30H35ClN2O5S2 — CID 129424167

About 4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide

4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide (PubChem CID 129424167) has the molecular formula C30H35ClN2O5S2 and a molecular weight of 603.21 g/mol. Its IUPAC name is 4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide
• PubChem CID: 129424167
• Molecular Formula: C30H35ClN2O5S2
• Molecular Weight: 603.21 g/mol
• Exact Mass: 602.17
• IUPAC Name: 4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide
• SMILES: CC(C)c1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H35ClN2O5S2/c1-21(2)22-5-9-24(10-6-22)38-20-28-27-14-17-39-29(27)13-15-33(28)30(34)19-32(18-25-4-3-16-37-25)40(35,36)26-11-7-23(31)8-12-26/h5-12,14,17,21,25,28H,3-4,13,15-16,18-20H2,1-2H3/t25-,28-/m1/s1
• InChIKey: TYWORVWZKUOITF-LEAFIULHSA-N
• XLogP: 5.90
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.21
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide (CID 129424167) is 4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide is CC(C)c1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

The InChIKey is TYWORVWZKUOITF-LEAFIULHSA-N. The full InChI is InChI=1S/C30H35ClN2O5S2/c1-21(2)22-5-9-24(10-6-22)38-20-28-27-14-17-39-29(27)13-15-33(28)30(34)19-32(18-25-4-3-16-37-25)40(35,36)26-11-7-23(31)8-12-26/h5-12,14,17,21,25,28H,3-4,13,15-16,18-20H2,1-2H3/t25-,28-/m1/s1.

What are the key properties of 4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide has a molecular weight of 603.21 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 129424167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).