3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide

C26H16Cl2F2N2O2S2 — CID 4087515

IUPAC3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cccc(CNC(=O)c2sc3cc(F)ccc3c2Cl)c1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C26H16Cl2F2N2O2S2/c27-21-17-6-4-15(29)9-19(17)35-23(21)25(33)31-11-13-2-1-3-14(8-13)12-32-26(34)24-22(28)18-7-5-16(30)10-20(18)36-24/h1-10H,11-12H2,(H,31,33)(H,32,34)
InChIKeyVMRSPNUZVWVMQY-UHFFFAOYSA-N
MW561.46 g/mol
LogP7.56
Rot. Bonds6

About 3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide

3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 4087515) has the molecular formula C26H16Cl2F2N2O2S2 and a molecular weight of 561.46 g/mol. Its IUPAC name is 3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID4087515
Molecular FormulaC26H16Cl2F2N2O2S2
Molecular Weight561.46 g/mol
Exact Mass560.00
IUPAC Name3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cccc(CNC(=O)c2sc3cc(F)ccc3c2Cl)c1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C26H16Cl2F2N2O2S2/c27-21-17-6-4-15(29)9-19(17)35-23(21)25(33)31-11-13-2-1-3-14(8-13)12-32-26(34)24-22(28)18-7-5-16(30)10-20(18)36-24/h1-10H,11-12H2,(H,31,33)(H,32,34)
InChIKeyVMRSPNUZVWVMQY-UHFFFAOYSA-N
XLogP7.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.46
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 4087515) is 3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide is O=C(NCc1cccc(CNC(=O)c2sc3cc(F)ccc3c2Cl)c1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is VMRSPNUZVWVMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2F2N2O2S2/c27-21-17-6-4-15(29)9-19(17)35-23(21)25(33)31-11-13-2-1-3-14(8-13)12-32-26(34)24-22(28)18-7-5-16(30)10-20(18)36-24/h1-10H,11-12H2,(H,31,33)(H,32,34).
What are the key properties of 3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 561.46 g/mol, XLogP of 7.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4087515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).