3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide

C18H13ClF2N2O2S2 — CID 172959957

IUPAC3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide
SMILESCC(F)(F)/C(CC(=O)c1cccs1)=N\NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H13ClF2N2O2S2/c1-18(20,21)14(9-11(24)13-7-4-8-26-13)22-23-17(25)16-15(19)10-5-2-3-6-12(10)27-16/h2-8H,9H2,1H3,(H,23,25)/b22-14-
InChIKeyFBFXLCRBPMRHJF-HMAPJEAMSA-N
MW426.90 g/mol
LogP5.63
Rot. Bonds6

About 3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide (PubChem CID 172959957) has the molecular formula C18H13ClF2N2O2S2 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide
PubChem CID172959957
Molecular FormulaC18H13ClF2N2O2S2
Molecular Weight426.90 g/mol
Exact Mass426.01
IUPAC Name3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide
SMILESCC(F)(F)/C(CC(=O)c1cccs1)=N\NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H13ClF2N2O2S2/c1-18(20,21)14(9-11(24)13-7-4-8-26-13)22-23-17(25)16-15(19)10-5-2-3-6-12(10)27-16/h2-8H,9H2,1H3,(H,23,25)/b22-14-
InChIKeyFBFXLCRBPMRHJF-HMAPJEAMSA-N
XLogP5.63
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685326
2-chloro-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide
CID 5161810
3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide
CID 87270428
3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 1016206
N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide
CID 123536512
3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 6008043
6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide
CID 6029011
6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide
CID 5213778
3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 5409178
3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide
CID 123174762
3-chloro-N-(2-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 977596
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide (CID 172959957) is 3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide is CC(F)(F)/C(CC(=O)c1cccs1)=N\NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide?
The InChIKey is FBFXLCRBPMRHJF-HMAPJEAMSA-N. The full InChI is InChI=1S/C18H13ClF2N2O2S2/c1-18(20,21)14(9-11(24)13-7-4-8-26-13)22-23-17(25)16-15(19)10-5-2-3-6-12(10)27-16/h2-8H,9H2,1H3,(H,23,25)/b22-14-.
What are the key properties of 3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide has a molecular weight of 426.90 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 172959957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).