3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C29H29ClF2N4O2S — CID 24985500

IUPAC3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2cncnc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(NC)CC1
InChIInChI=1S/C29H29ClF2N4O2S/c1-3-38-24-11-4-17(19-13-34-16-35-14-19)12-18(24)15-36(21-7-5-20(33-2)6-8-21)29(37)28-26(30)25-22(31)9-10-23(32)27(25)39-28/h4,9-14,16,20-21,33H,3,5-8,15H2,1-2H3
InChIKeyZGFUNWXVHQWMPD-UHFFFAOYSA-N
MW571.09 g/mol
LogP6.86
Rot. Bonds8

About 3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24985500) has the molecular formula C29H29ClF2N4O2S and a molecular weight of 571.09 g/mol. Its IUPAC name is 3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID24985500
Molecular FormulaC29H29ClF2N4O2S
Molecular Weight571.09 g/mol
Exact Mass570.17
IUPAC Name3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2cncnc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(NC)CC1
InChIInChI=1S/C29H29ClF2N4O2S/c1-3-38-24-11-4-17(19-13-34-16-35-14-19)12-18(24)15-36(21-7-5-20(33-2)6-8-21)29(37)28-26(30)25-22(31)9-10-23(32)27(25)39-28/h4,9-14,16,20-21,33H,3,5-8,15H2,1-2H3
InChIKeyZGFUNWXVHQWMPD-UHFFFAOYSA-N
XLogP6.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.09
LogP ≤ 56.86
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-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24985500) is 3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CCOc1ccc(-c2cncnc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(NC)CC1.
What is the InChIKey of 3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZGFUNWXVHQWMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N4O2S/c1-3-38-24-11-4-17(19-13-34-16-35-14-19)12-18(24)15-36(21-7-5-20(33-2)6-8-21)29(37)28-26(30)25-22(31)9-10-23(32)27(25)39-28/h4,9-14,16,20-21,33H,3,5-8,15H2,1-2H3.
What are the key properties of 3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 571.09 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24985500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).