N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide

C23H22ClN3O3S — CID 60514903

IUPACN-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c1
InChIInChI=1S/C23H22ClN3O3S/c1-2-5-21(28)26-17-7-3-6-15(12-17)14-25-22(29)16-9-10-18(24)19(13-16)27-23(30)20-8-4-11-31-20/h3-4,6-13H,2,5,14H2,1H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyAPPNNEVZMCBRRR-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.32
Rot. Bonds8

About N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide

N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide (PubChem CID 60514903) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
PubChem CID60514903
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC NameN-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c1
InChIInChI=1S/C23H22ClN3O3S/c1-2-5-21(28)26-17-7-3-6-15(12-17)14-25-22(29)16-9-10-18(24)19(13-16)27-23(30)20-8-4-11-31-20/h3-4,6-13H,2,5,14H2,1H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyAPPNNEVZMCBRRR-UHFFFAOYSA-N
XLogP5.32
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-[(3-chlorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 46798645
N-[2-chloro-5-(pyridin-3-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 26591240
N-[2-chloro-5-[[3-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 39043632
N-[5-(3-aminopropanoylamino)-2-chlorophenyl]thiophene-2-carboxamide
CID 82034454
ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
CID 34201771
N-[[3-(butanoylamino)phenyl]methyl]-3-(thiophen-2-ylmethoxy)benzamide
CID 55782491
N-[[3-(butanoylamino)phenyl]methyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 55843814
N-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 26837214
N-[2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 37158645
N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 34542770
N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55817668
N-[2-chloro-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55339455

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide (CID 60514903) is N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide is CCCC(=O)Nc1cccc(CNC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c1.
What is the InChIKey of N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
The InChIKey is APPNNEVZMCBRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-2-5-21(28)26-17-7-3-6-15(12-17)14-25-22(29)16-9-10-18(24)19(13-16)27-23(30)20-8-4-11-31-20/h3-4,6-13H,2,5,14H2,1H3,(H,25,29)(H,26,28)(H,27,30).
What are the key properties of N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide has a molecular weight of 455.97 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide is sourced from PubChem (CID 60514903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).