3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C28H29ClN4O2S — CID 59683572

IUPAC3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3cncnc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C28H29ClN4O2S/c1-30-21-8-10-22(11-9-21)33(28(34)27-26(29)23-5-3-4-6-25(23)36-27)16-19-13-18(7-12-24(19)35-2)20-14-31-17-32-15-20/h3-7,12-15,17,21-22,30H,8-11,16H2,1-2H3
InChIKeyDYZDVCBIVZJLMI-UHFFFAOYSA-N
MW521.09 g/mol
LogP6.19
Rot. Bonds7

About 3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 59683572) has the molecular formula C28H29ClN4O2S and a molecular weight of 521.09 g/mol. Its IUPAC name is 3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID59683572
Molecular FormulaC28H29ClN4O2S
Molecular Weight521.09 g/mol
Exact Mass520.17
IUPAC Name3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3cncnc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C28H29ClN4O2S/c1-30-21-8-10-22(11-9-21)33(28(34)27-26(29)23-5-3-4-6-25(23)36-27)16-19-13-18(7-12-24(19)35-2)20-14-31-17-32-15-20/h3-7,12-15,17,21-22,30H,8-11,16H2,1-2H3
InChIKeyDYZDVCBIVZJLMI-UHFFFAOYSA-N
XLogP6.19
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 ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 59683572) is 3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3cncnc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DYZDVCBIVZJLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2S/c1-30-21-8-10-22(11-9-21)33(28(34)27-26(29)23-5-3-4-6-25(23)36-27)16-19-13-18(7-12-24(19)35-2)20-14-31-17-32-15-20/h3-7,12-15,17,21-22,30H,8-11,16H2,1-2H3.
What are the key properties of 3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 521.09 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59683572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).