N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

C26H23ClN2OS — CID 4702234

IUPACN-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(Nc2ccccc2)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C26H23ClN2OS/c1-17-18(2)31-26(29-25(30)20-9-5-3-6-10-20)23(17)24(19-13-15-21(27)16-14-19)28-22-11-7-4-8-12-22/h3-16,24,28H,1-2H3,(H,29,30)
InChIKeyPZEYHPDPENKTTN-UHFFFAOYSA-N
MW447.00 g/mol
LogP7.47
Rot. Bonds6

About N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 4702234) has the molecular formula C26H23ClN2OS and a molecular weight of 447.00 g/mol. Its IUPAC name is N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID4702234
Molecular FormulaC26H23ClN2OS
Molecular Weight447.00 g/mol
Exact Mass446.12
IUPAC NameN-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(Nc2ccccc2)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C26H23ClN2OS/c1-17-18(2)31-26(29-25(30)20-9-5-3-6-10-20)23(17)24(19-13-15-21(27)16-14-19)28-22-11-7-4-8-12-22/h3-16,24,28H,1-2H3,(H,29,30)
InChIKeyPZEYHPDPENKTTN-UHFFFAOYSA-N
XLogP7.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.00
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(R)-anilino(phenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 40684745
N-[3-[(R)-(4-fluoroanilino)-phenylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055686
N-[3-[anilino-(2-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4702241
N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055827
N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672995
N-[3-[(3-chloroanilino)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4702247
N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide
CID 4702229
N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4671771
N-[4,5-dimethyl-3-[(R)-pyridin-4-yl-(pyridin-2-ylamino)methyl]thiophen-2-yl]benzamide
CID 93064775
N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672992
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 93064872
N-[4,5-dimethyl-3-[(S)-[(6-methyl-2-pyridinyl)amino]-thiophen-3-ylmethyl]thiophen-2-yl]benzamide
CID 93064787

Frequently Asked Questions

What is the IUPAC name of N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 4702234) is N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is Cc1sc(NC(=O)c2ccccc2)c(C(Nc2ccccc2)c2ccc(Cl)cc2)c1C.
What is the InChIKey of N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is PZEYHPDPENKTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2OS/c1-17-18(2)31-26(29-25(30)20-9-5-3-6-10-20)23(17)24(19-13-15-21(27)16-14-19)28-22-11-7-4-8-12-22/h3-16,24,28H,1-2H3,(H,29,30).
What are the key properties of N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 447.00 g/mol, XLogP of 7.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 4702234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).