N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide

C30H29ClF3NO5S2 — CID 131983860

IUPACN-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)Oc1cc(OC(F)(F)F)cc(C(C)(C)c2cc(Cl)cc(NC(=O)c3cc4cc(CS(C)(=O)=O)ccc4s3)c2)c1
InChIInChI=1S/C30H29ClF3NO5S2/c1-17(2)39-24-12-21(13-25(15-24)40-30(32,33)34)29(3,4)20-10-22(31)14-23(11-20)35-28(36)27-9-19-8-18(16-42(5,37)38)6-7-26(19)41-27/h6-15,17H,16H2,1-5H3,(H,35,36)
InChIKeyWUYMQSFDSIDXJU-UHFFFAOYSA-N
MW640.15 g/mol
LogP8.36
Rot. Bonds9

About N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide

N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 131983860) has the molecular formula C30H29ClF3NO5S2 and a molecular weight of 640.15 g/mol. Its IUPAC name is N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID131983860
Molecular FormulaC30H29ClF3NO5S2
Molecular Weight640.15 g/mol
Exact Mass639.11
IUPAC NameN-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)Oc1cc(OC(F)(F)F)cc(C(C)(C)c2cc(Cl)cc(NC(=O)c3cc4cc(CS(C)(=O)=O)ccc4s3)c2)c1
InChIInChI=1S/C30H29ClF3NO5S2/c1-17(2)39-24-12-21(13-25(15-24)40-30(32,33)34)29(3,4)20-10-22(31)14-23(11-20)35-28(36)27-9-19-8-18(16-42(5,37)38)6-7-26(19)41-27/h6-15,17H,16H2,1-5H3,(H,35,36)
InChIKeyWUYMQSFDSIDXJU-UHFFFAOYSA-N
XLogP8.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.15
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide (CID 131983860) is N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide is CC(C)Oc1cc(OC(F)(F)F)cc(C(C)(C)c2cc(Cl)cc(NC(=O)c3cc4cc(CS(C)(=O)=O)ccc4s3)c2)c1.
What is the InChIKey of N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is WUYMQSFDSIDXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3NO5S2/c1-17(2)39-24-12-21(13-25(15-24)40-30(32,33)34)29(3,4)20-10-22(31)14-23(11-20)35-28(36)27-9-19-8-18(16-42(5,37)38)6-7-26(19)41-27/h6-15,17H,16H2,1-5H3,(H,35,36).
What are the key properties of N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide?
N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 640.15 g/mol, XLogP of 8.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[2-[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]-5-(methylsulfonylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 131983860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).