N-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide

C21H18N2OS2 — CID 992966

IUPACN-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2=Nc3ccccc3S[C@H](c3cccs3)C2)c1
InChIInChI=1S/C21H18N2OS2/c1-14(24)22-16-7-4-6-15(12-16)18-13-21(20-10-5-11-25-20)26-19-9-3-2-8-17(19)23-18/h2-12,21H,13H2,1H3,(H,22,24)/t21-/m0/s1
InChIKeyHISNCNOWHBDJQL-NRFANRHFSA-N
MW378.52 g/mol
LogP6.06
Rot. Bonds3

About N-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide

N-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide (PubChem CID 992966) has the molecular formula C21H18N2OS2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide
PubChem CID992966
Molecular FormulaC21H18N2OS2
Molecular Weight378.52 g/mol
Exact Mass378.09
IUPAC NameN-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2=Nc3ccccc3S[C@H](c3cccs3)C2)c1
InChIInChI=1S/C21H18N2OS2/c1-14(24)22-16-7-4-6-15(12-16)18-13-21(20-10-5-11-25-20)26-19-9-3-2-8-17(19)23-18/h2-12,21H,13H2,1H3,(H,22,24)/t21-/m0/s1
InChIKeyHISNCNOWHBDJQL-NRFANRHFSA-N
XLogP6.06
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40819667
N-[3-(7-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]acetamide
CID 75634135
3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one
CID 3715200
1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
CID 136805166
N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40942906
N-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 30886618
6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione
CID 135594923
N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide
CID 2728667
N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 42956565
N-[3-[(3R)-3-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049226
(2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
CID 1485469
N-[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 71844547

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide (CID 992966) is N-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2=Nc3ccccc3S[C@H](c3cccs3)C2)c1.
What is the InChIKey of N-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide?
The InChIKey is HISNCNOWHBDJQL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18N2OS2/c1-14(24)22-16-7-4-6-15(12-16)18-13-21(20-10-5-11-25-20)26-19-9-3-2-8-17(19)23-18/h2-12,21H,13H2,1H3,(H,22,24)/t21-/m0/s1.
What are the key properties of N-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide?
N-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide has a molecular weight of 378.52 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]acetamide is sourced from PubChem (CID 992966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).