N-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide

C24H22N4O2S2 — CID 67357324

IUPACN-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide
SMILESCc1cccc(C2c3ccsc3CCN2C(=O)CCC(=O)Nc2cccc3nsnc23)c1
InChIInChI=1S/C24H22N4O2S2/c1-15-4-2-5-16(14-15)24-17-11-13-31-20(17)10-12-28(24)22(30)9-8-21(29)25-18-6-3-7-19-23(18)27-32-26-19/h2-7,11,13-14,24H,8-10,12H2,1H3,(H,25,29)
InChIKeyCEYDUGYFBCLSGW-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.95
Rot. Bonds5

About N-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide

N-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide (PubChem CID 67357324) has the molecular formula C24H22N4O2S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide
PubChem CID67357324
Molecular FormulaC24H22N4O2S2
Molecular Weight462.60 g/mol
Exact Mass462.12
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide
SMILESCc1cccc(C2c3ccsc3CCN2C(=O)CCC(=O)Nc2cccc3nsnc23)c1
InChIInChI=1S/C24H22N4O2S2/c1-15-4-2-5-16(14-15)24-17-11-13-31-20(17)10-12-28(24)22(30)9-8-21(29)25-18-6-3-7-19-23(18)27-32-26-19/h2-7,11,13-14,24H,8-10,12H2,1H3,(H,25,29)
InChIKeyCEYDUGYFBCLSGW-UHFFFAOYSA-N
XLogP4.95
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclohexylmethyl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide
CID 45377195
N-(3,3-diphenylpropyl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide
CID 45377322
N-(2-chlorophenyl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide
CID 67358697
N-cyclohexyl-N-ethyl-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide
CID 67359425
N-methyl-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxo-N-(2-pyridin-4-ylethyl)butanamide
CID 67357833
N-[(3,4-difluorophenyl)methyl]-4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanamide
CID 45376387
3-cyclopropyl-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 157330054
4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal
CID 87516306
1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one
CID 4317824
N-[3-[4-(3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]cyclopentanecarboxamide
CID 177183422
2-(tert-butylamino)-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7283208
N,N-dibenzyl-4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanamide
CID 67357373

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide (CID 67357324) is N-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide is Cc1cccc(C2c3ccsc3CCN2C(=O)CCC(=O)Nc2cccc3nsnc23)c1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide?
The InChIKey is CEYDUGYFBCLSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S2/c1-15-4-2-5-16(14-15)24-17-11-13-31-20(17)10-12-28(24)22(30)9-8-21(29)25-18-6-3-7-19-23(18)27-32-26-19/h2-7,11,13-14,24H,8-10,12H2,1H3,(H,25,29).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide?
N-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide has a molecular weight of 462.60 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-4-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide is sourced from PubChem (CID 67357324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).