N-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide

C34H40ClFN4O4S — CID 87065534

IUPACN-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide
SMILESCN1CCN([C@H]2C[C@@H](COC3CCC(C=O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1
InChIInChI=1S/C34H40ClFN4O4S/c1-38-10-12-39(13-11-38)24-16-25(20-44-26-8-6-22(19-41)7-9-26)40(18-24)33(42)15-23-14-29(35)31(17-30(23)36)37-34(43)28-21-45-32-5-3-2-4-27(28)32/h2-5,14,17,19,21-22,24-26H,6-13,15-16,18,20H2,1H3,(H,37,43)/t22?,24-,25-,26?/m0/s1
InChIKeyKKUUZYLSVFCDGZ-YAXNMNFJSA-N
MW655.24 g/mol
LogP5.48
Rot. Bonds9

About N-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide

N-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide (PubChem CID 87065534) has the molecular formula C34H40ClFN4O4S and a molecular weight of 655.24 g/mol. Its IUPAC name is N-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide
PubChem CID87065534
Molecular FormulaC34H40ClFN4O4S
Molecular Weight655.24 g/mol
Exact Mass654.24
IUPAC NameN-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide
SMILESCN1CCN([C@H]2C[C@@H](COC3CCC(C=O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1
InChIInChI=1S/C34H40ClFN4O4S/c1-38-10-12-39(13-11-38)24-16-25(20-44-26-8-6-22(19-41)7-9-26)40(18-24)33(42)15-23-14-29(35)31(17-30(23)36)37-34(43)28-21-45-32-5-3-2-4-27(28)32/h2-5,14,17,19,21-22,24-26H,6-13,15-16,18,20H2,1H3,(H,37,43)/t22?,24-,25-,26?/m0/s1
InChIKeyKKUUZYLSVFCDGZ-YAXNMNFJSA-N
XLogP5.48
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.24
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide (CID 87065534) is N-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide is CN1CCN([C@H]2C[C@@H](COC3CCC(C=O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1.
What is the InChIKey of N-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide?
The InChIKey is KKUUZYLSVFCDGZ-YAXNMNFJSA-N. The full InChI is InChI=1S/C34H40ClFN4O4S/c1-38-10-12-39(13-11-38)24-16-25(20-44-26-8-6-22(19-41)7-9-26)40(18-24)33(42)15-23-14-29(35)31(17-30(23)36)37-34(43)28-21-45-32-5-3-2-4-27(28)32/h2-5,14,17,19,21-22,24-26H,6-13,15-16,18,20H2,1H3,(H,37,43)/t22?,24-,25-,26?/m0/s1.
What are the key properties of N-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide?
N-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide has a molecular weight of 655.24 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-fluoro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 87065534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).