N,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide

C29H31N3O4S2 — CID 53320543

IUPACN,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)ccc(C)c34)cc2)cc1
InChIInChI=1S/C29H31N3O4S2/c1-18-6-14-23(15-7-18)38(35,36)31-29(34)30-17-16-21-10-12-22(13-11-21)25-24-19(2)8-9-20(3)26(24)37-27(25)28(33)32(4)5/h6-15H,16-17H2,1-5H3,(H2,30,31,34)
InChIKeyWFKRGDPJQBYBAD-UHFFFAOYSA-N
MW549.72 g/mol
LogP5.43
Rot. Bonds7

About N,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide

N,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 53320543) has the molecular formula C29H31N3O4S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is N,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID53320543
Molecular FormulaC29H31N3O4S2
Molecular Weight549.72 g/mol
Exact Mass549.18
IUPAC NameN,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)ccc(C)c34)cc2)cc1
InChIInChI=1S/C29H31N3O4S2/c1-18-6-14-23(15-7-18)38(35,36)31-29(34)30-17-16-21-10-12-22(13-11-21)25-24-19(2)8-9-20(3)26(24)37-27(25)28(33)32(4)5/h6-15H,16-17H2,1-5H3,(H2,30,31,34)
InChIKeyWFKRGDPJQBYBAD-UHFFFAOYSA-N
XLogP5.43
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide (CID 53320543) is N,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)ccc(C)c34)cc2)cc1.
What is the InChIKey of N,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WFKRGDPJQBYBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S2/c1-18-6-14-23(15-7-18)38(35,36)31-29(34)30-17-16-21-10-12-22(13-11-21)25-24-19(2)8-9-20(3)26(24)37-27(25)28(33)32(4)5/h6-15H,16-17H2,1-5H3,(H2,30,31,34).
What are the key properties of N,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
N,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 549.72 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4,7-tetramethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 53320543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).