3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide

C25H17ClN2O2S — CID 94036741

IUPAC3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1)c1sc2ccc(OCc3ccc4ccccc4n3)cc2c1Cl
InChIInChI=1S/C25H17ClN2O2S/c26-23-20-14-19(30-15-18-11-10-16-6-4-5-9-21(16)27-18)12-13-22(20)31-24(23)25(29)28-17-7-2-1-3-8-17/h1-14H,15H2,(H,28,29)
InChIKeyFTDDQQGHOCPYBP-UHFFFAOYSA-N
MW444.94 g/mol
LogP6.93
Rot. Bonds5

About 3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide

3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide (PubChem CID 94036741) has the molecular formula C25H17ClN2O2S and a molecular weight of 444.94 g/mol. Its IUPAC name is 3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide
PubChem CID94036741
Molecular FormulaC25H17ClN2O2S
Molecular Weight444.94 g/mol
Exact Mass444.07
IUPAC Name3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1)c1sc2ccc(OCc3ccc4ccccc4n3)cc2c1Cl
InChIInChI=1S/C25H17ClN2O2S/c26-23-20-14-19(30-15-18-11-10-16-6-4-5-9-21(16)27-18)12-13-22(20)31-24(23)25(29)28-17-7-2-1-3-8-17/h1-14H,15H2,(H,28,29)
InChIKeyFTDDQQGHOCPYBP-UHFFFAOYSA-N
XLogP6.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164342
3-chloro-N'-(2-naphthalen-2-yloxyacetyl)-1-benzothiophene-2-carbohydrazide
CID 1010566
1,1-dimethyl-3-[3-(quinolin-2-ylmethoxy)phenyl]urea
CID 67888713
N-(4-carbamoylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225620
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
(2S)-2-phenyl-2-[3-(quinolin-2-ylmethoxy)anilino]acetic acid
CID 57268488
methyl 3-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 19225608
methyl 4-[4-[[6-(quinolin-2-ylmethoxy)naphthalene-2-carbonyl]amino]phenyl]butanoate
CID 54277060
3-chloro-N-(2-methylquinolin-4-yl)-1-benzothiophene-2-carboxamide
CID 14906132

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide (CID 94036741) is 3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide is O=C(Nc1ccccc1)c1sc2ccc(OCc3ccc4ccccc4n3)cc2c1Cl.
What is the InChIKey of 3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide?
The InChIKey is FTDDQQGHOCPYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O2S/c26-23-20-14-19(30-15-18-11-10-16-6-4-5-9-21(16)27-18)12-13-22(20)31-24(23)25(29)28-17-7-2-1-3-8-17/h1-14H,15H2,(H,28,29).
What are the key properties of 3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide?
3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide has a molecular weight of 444.94 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 94036741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).