3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C31H35ClN4O2S — CID 59683603

IUPAC3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1
InChIInChI=1S/C31H35ClN4O2S/c1-4-38-26-15-9-20(21-10-16-28(34-3)35-18-21)17-22(26)19-36(24-13-11-23(33-2)12-14-24)31(37)30-29(32)25-7-5-6-8-27(25)39-30/h5-10,15-18,23-24,33H,4,11-14,19H2,1-3H3,(H,34,35)
InChIKeyWHKZFDNUTVNUMA-UHFFFAOYSA-N
MW563.17 g/mol
LogP7.23
Rot. Bonds9

About 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 59683603) has the molecular formula C31H35ClN4O2S and a molecular weight of 563.17 g/mol. Its IUPAC name is 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID59683603
Molecular FormulaC31H35ClN4O2S
Molecular Weight563.17 g/mol
Exact Mass562.22
IUPAC Name3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1
InChIInChI=1S/C31H35ClN4O2S/c1-4-38-26-15-9-20(21-10-16-28(34-3)35-18-21)17-22(26)19-36(24-13-11-23(33-2)12-14-24)31(37)30-29(32)25-7-5-6-8-27(25)39-30/h5-10,15-18,23-24,33H,4,11-14,19H2,1-3H3,(H,34,35)
InChIKeyWHKZFDNUTVNUMA-UHFFFAOYSA-N
XLogP7.23
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.17
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 59683603) is 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CCOc1ccc(-c2ccc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.
What is the InChIKey of 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WHKZFDNUTVNUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O2S/c1-4-38-26-15-9-20(21-10-16-28(34-3)35-18-21)17-22(26)19-36(24-13-11-23(33-2)12-14-24)31(37)30-29(32)25-7-5-6-8-27(25)39-30/h5-10,15-18,23-24,33H,4,11-14,19H2,1-3H3,(H,34,35).
What are the key properties of 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 563.17 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59683603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).