3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide

C32H34N2O3S — CID 53316601

IUPAC3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1C1(C(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)CC1
InChIInChI=1S/C32H34N2O3S/c1-20-18-21(2)28-24(19-20)27(29(38-28)30(35)34(3)4)23-12-10-22(11-13-23)14-17-33-31(36)32(15-16-32)25-8-6-7-9-26(25)37-5/h6-13,18-19H,14-17H2,1-5H3,(H,33,36)
InChIKeySOKXXCRNJNIPPT-UHFFFAOYSA-N
MW526.70 g/mol
LogP6.29
Rot. Bonds8

About 3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide

3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide (PubChem CID 53316601) has the molecular formula C32H34N2O3S and a molecular weight of 526.70 g/mol. Its IUPAC name is 3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide
PubChem CID53316601
Molecular FormulaC32H34N2O3S
Molecular Weight526.70 g/mol
Exact Mass526.23
IUPAC Name3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1C1(C(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)CC1
InChIInChI=1S/C32H34N2O3S/c1-20-18-21(2)28-24(19-20)27(29(38-28)30(35)34(3)4)23-12-10-22(11-13-23)14-17-33-31(36)32(15-16-32)25-8-6-7-9-26(25)37-5/h6-13,18-19H,14-17H2,1-5H3,(H,33,36)
InChIKeySOKXXCRNJNIPPT-UHFFFAOYSA-N
XLogP6.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide (CID 53316601) is 3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide is COc1ccccc1C1(C(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)CC1.
What is the InChIKey of 3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide?
The InChIKey is SOKXXCRNJNIPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3S/c1-20-18-21(2)28-24(19-20)27(29(38-28)30(35)34(3)4)23-12-10-22(11-13-23)14-17-33-31(36)32(15-16-32)25-8-6-7-9-26(25)37-5/h6-13,18-19H,14-17H2,1-5H3,(H,33,36).
What are the key properties of 3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide?
3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide has a molecular weight of 526.70 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 53316601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).