methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate

C34H34ClF2NO4S — CID 143670421

IUPACmethyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate
SMILESCCC1=CC=C(c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCCCC3)c2)C=C(C(=O)OC)C1
InChIInChI=1S/C34H34ClF2NO4S/c1-4-20-10-11-21(17-23(16-20)34(40)42-3)22-12-15-28(41-2)24(18-22)19-38(25-8-6-5-7-9-25)33(39)32-30(35)29-26(36)13-14-27(37)31(29)43-32/h10-15,17-18,25H,4-9,16,19H2,1-3H3
InChIKeyIWDCTZUQMAGLSH-UHFFFAOYSA-N
MW626.17 g/mol
LogP9.04
Rot. Bonds8

About methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate

methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 143670421) has the molecular formula C34H34ClF2NO4S and a molecular weight of 626.17 g/mol. Its IUPAC name is methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate
PubChem CID143670421
Molecular FormulaC34H34ClF2NO4S
Molecular Weight626.17 g/mol
Exact Mass625.19
IUPAC Namemethyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate
SMILESCCC1=CC=C(c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCCCC3)c2)C=C(C(=O)OC)C1
InChIInChI=1S/C34H34ClF2NO4S/c1-4-20-10-11-21(17-23(16-20)34(40)42-3)22-12-15-28(41-2)24(18-22)19-38(25-8-6-5-7-9-25)33(39)32-30(35)29-26(36)13-14-27(37)31(29)43-32/h10-15,17-18,25H,4-9,16,19H2,1-3H3
InChIKeyIWDCTZUQMAGLSH-UHFFFAOYSA-N
XLogP9.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.17
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate with MolForge

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Related Compounds

4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
CID 143669592
3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 71097545
3-chloro-N-cyclohexyl-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 143520327
3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(4-methylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide;N-[1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine;ethane;formaldehyde
CID 143669691
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
CID 69233550
methyl (2E,4E)-4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-2-methylhepta-2,4,6-trienoate
CID 143520139
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
CID 69233763
tert-butyl N-[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]methyl]carbamate
CID 86618979
3-chloro-N-[[5-(4-ethynylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 88947935
3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 143669765
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 71097148
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 88947926

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate (CID 143670421) is methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate is CCC1=CC=C(c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCCCC3)c2)C=C(C(=O)OC)C1.
What is the InChIKey of methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is IWDCTZUQMAGLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF2NO4S/c1-4-20-10-11-21(17-23(16-20)34(40)42-3)22-12-15-28(41-2)24(18-22)19-38(25-8-6-5-7-9-25)33(39)32-30(35)29-26(36)13-14-27(37)31(29)43-32/h10-15,17-18,25H,4-9,16,19H2,1-3H3.
What are the key properties of methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate?
methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 626.17 g/mol, XLogP of 9.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 143670421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).