3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide

C28H29ClN4O2S — CID 71097366

IUPAC3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCNc1ncc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCCCC3)c2)cn1
InChIInChI=1S/C28H29ClN4O2S/c1-30-28-31-15-20(16-32-28)18-12-13-23(35-2)19(14-18)17-33(21-8-4-3-5-9-21)27(34)26-25(29)22-10-6-7-11-24(22)36-26/h6-7,10-16,21H,3-5,8-9,17H2,1-2H3,(H,30,31,32)
InChIKeyZNNJNLLPGTYYPR-UHFFFAOYSA-N
MW521.09 g/mol
LogP7.04
Rot. Bonds7

About 3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 71097366) has the molecular formula C28H29ClN4O2S and a molecular weight of 521.09 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID71097366
Molecular FormulaC28H29ClN4O2S
Molecular Weight521.09 g/mol
Exact Mass520.17
IUPAC Name3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCNc1ncc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCCCC3)c2)cn1
InChIInChI=1S/C28H29ClN4O2S/c1-30-28-31-15-20(16-32-28)18-12-13-23(35-2)19(14-18)17-33(21-8-4-3-5-9-21)27(34)26-25(29)22-10-6-7-11-24(22)36-26/h6-7,10-16,21H,3-5,8-9,17H2,1-2H3,(H,30,31,32)
InChIKeyZNNJNLLPGTYYPR-UHFFFAOYSA-N
XLogP7.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.09
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 71097366) is 3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide is CNc1ncc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCCCC3)c2)cn1.
What is the InChIKey of 3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZNNJNLLPGTYYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2S/c1-30-28-31-15-20(16-32-28)18-12-13-23(35-2)19(14-18)17-33(21-8-4-3-5-9-21)27(34)26-25(29)22-10-6-7-11-24(22)36-26/h6-7,10-16,21H,3-5,8-9,17H2,1-2H3,(H,30,31,32).
What are the key properties of 3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 521.09 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71097366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).