N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide

C29H26N2O3S — CID 69213649

IUPACN-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1ccc(NC(=O)c3cc4ccccc4s3)cc1)NC(C)(C)C2
InChIInChI=1S/C29H26N2O3S/c1-29(2)17-20-10-13-22(34-3)15-23(20)24(31-29)16-25(32)18-8-11-21(12-9-18)30-28(33)27-14-19-6-4-5-7-26(19)35-27/h4-16,31H,17H2,1-3H3,(H,30,33)/b24-16-
InChIKeyRNPINWSJCRBVTR-JLPGSUDCSA-N
MW482.61 g/mol
LogP6.31
Rot. Bonds5

About N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide

N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 69213649) has the molecular formula C29H26N2O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID69213649
Molecular FormulaC29H26N2O3S
Molecular Weight482.61 g/mol
Exact Mass482.17
IUPAC NameN-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1ccc(NC(=O)c3cc4ccccc4s3)cc1)NC(C)(C)C2
InChIInChI=1S/C29H26N2O3S/c1-29(2)17-20-10-13-22(34-3)15-23(20)24(31-29)16-25(32)18-8-11-21(12-9-18)30-28(33)27-14-19-6-4-5-7-26(19)35-27/h4-16,31H,17H2,1-3H3,(H,30,33)/b24-16-
InChIKeyRNPINWSJCRBVTR-JLPGSUDCSA-N
XLogP6.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide (CID 69213649) is N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide is COc1ccc2c(c1)/C(=C/C(=O)c1ccc(NC(=O)c3cc4ccccc4s3)cc1)NC(C)(C)C2.
What is the InChIKey of N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RNPINWSJCRBVTR-JLPGSUDCSA-N. The full InChI is InChI=1S/C29H26N2O3S/c1-29(2)17-20-10-13-22(34-3)15-23(20)24(31-29)16-25(32)18-8-11-21(12-9-18)30-28(33)27-14-19-6-4-5-7-26(19)35-27/h4-16,31H,17H2,1-3H3,(H,30,33)/b24-16-.
What are the key properties of N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide?
N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 69213649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).