2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide

C22H18ClFN2O2S2 — CID 55875363

IUPAC2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCCSc2ccccc21
InChIInChI=1S/C22H18ClFN2O2S2/c1-13-11-19(25-21(27)15-8-7-14(24)12-16(15)23)30-20(13)22(28)26-9-4-10-29-18-6-3-2-5-17(18)26/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,25,27)
InChIKeyZEFNOMNXDCJWTA-UHFFFAOYSA-N
MW460.98 g/mol
LogP6.24
Rot. Bonds3

About 2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide

2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide (PubChem CID 55875363) has the molecular formula C22H18ClFN2O2S2 and a molecular weight of 460.98 g/mol. Its IUPAC name is 2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide
PubChem CID55875363
Molecular FormulaC22H18ClFN2O2S2
Molecular Weight460.98 g/mol
Exact Mass460.05
IUPAC Name2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCCSc2ccccc21
InChIInChI=1S/C22H18ClFN2O2S2/c1-13-11-19(25-21(27)15-8-7-14(24)12-16(15)23)30-20(13)22(28)26-9-4-10-29-18-6-3-2-5-17(18)26/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,25,27)
InChIKeyZEFNOMNXDCJWTA-UHFFFAOYSA-N
XLogP6.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-2-chloro-4-fluorobenzamide
CID 119374606
2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide
CID 55873977
2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide
CID 55789096
2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide
CID 55921870
5-[(2-chloro-4-fluorobenzoyl)amino]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 112834232
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-piperidin-3-ylthiophene-2-carboxamide;hydrochloride
CID 119426407
2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide
CID 78887621
tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate
CID 55868367
N-(1-benzylpyrazol-4-yl)-5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 55948739
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide
CID 60508076
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(naphthalen-1-ylmethyl)thiophene-2-carboxamide
CID 112841204
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-(ethylamino)ethyl]-3-methylthiophene-2-carboxamide
CID 119506730

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide (CID 55875363) is 2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCCSc2ccccc21.
What is the InChIKey of 2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide?
The InChIKey is ZEFNOMNXDCJWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O2S2/c1-13-11-19(25-21(27)15-8-7-14(24)12-16(15)23)30-20(13)22(28)26-9-4-10-29-18-6-3-2-5-17(18)26/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,25,27).
What are the key properties of 2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide?
2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide has a molecular weight of 460.98 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 55875363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).