N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide

C26H29ClN2O5S2 — CID 46010368

IUPACN-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(Cl)cc2)C(C)C)cc1
InChIInChI=1S/C26H29ClN2O5S2/c1-18(2)29(36(31,32)22-10-8-20(33-3)9-11-22)16-26(30)28-14-12-25-23(13-15-35-25)24(28)17-34-21-6-4-19(27)5-7-21/h4-11,13,15,18,24H,12,14,16-17H2,1-3H3
InChIKeyLWFVTUCCLPSSFV-UHFFFAOYSA-N
MW549.11 g/mol
LogP5.01
Rot. Bonds9

About N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide

N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide (PubChem CID 46010368) has the molecular formula C26H29ClN2O5S2 and a molecular weight of 549.11 g/mol. Its IUPAC name is N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide
PubChem CID46010368
Molecular FormulaC26H29ClN2O5S2
Molecular Weight549.11 g/mol
Exact Mass548.12
IUPAC NameN-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(Cl)cc2)C(C)C)cc1
InChIInChI=1S/C26H29ClN2O5S2/c1-18(2)29(36(31,32)22-10-8-20(33-3)9-11-22)16-26(30)28-14-12-25-23(13-15-35-25)24(28)17-34-21-6-4-19(27)5-7-21/h4-11,13,15,18,24H,12,14,16-17H2,1-3H3
InChIKeyLWFVTUCCLPSSFV-UHFFFAOYSA-N
XLogP5.01
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.11
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide with MolForge

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Related Compounds

N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 46013114
N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 93172597
N-[(2R)-butan-2-yl]-4-chloro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
CID 98373555
N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 98281906
N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 46013000
N-[(2S)-butan-2-yl]-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide
CID 98373508
4-methoxy-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzenesulfonamide
CID 98182935
4-methoxy-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzenesulfonamide
CID 98182936
4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
CID 98421988
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 98182880
1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea
CID 46010274
1-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2R)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]ethanone
CID 129423179

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide (CID 46010368) is N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(Cl)cc2)C(C)C)cc1.
What is the InChIKey of N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide?
The InChIKey is LWFVTUCCLPSSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5S2/c1-18(2)29(36(31,32)22-10-8-20(33-3)9-11-22)16-26(30)28-14-12-25-23(13-15-35-25)24(28)17-34-21-6-4-19(27)5-7-21/h4-11,13,15,18,24H,12,14,16-17H2,1-3H3.
What are the key properties of N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide?
N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide has a molecular weight of 549.11 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 46010368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).