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

C30H33ClN4O2S — CID 24953692

IUPAC3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNc1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(NC)CC3)c2)cn1
InChIInChI=1S/C30H33ClN4O2S/c1-32-22-10-12-23(13-11-22)35(30(36)29-28(31)24-6-4-5-7-26(24)38-29)18-21-16-19(8-14-25(21)37-3)20-9-15-27(33-2)34-17-20/h4-9,14-17,22-23,32H,10-13,18H2,1-3H3,(H,33,34)
InChIKeyYAJHBFYKMZPMFG-UHFFFAOYSA-N
MW549.14 g/mol
LogP6.84
Rot. Bonds8

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

3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24953692) has the molecular formula C30H33ClN4O2S and a molecular weight of 549.14 g/mol. Its IUPAC name is 3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID24953692
Molecular FormulaC30H33ClN4O2S
Molecular Weight549.14 g/mol
Exact Mass548.20
IUPAC Name3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNc1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(NC)CC3)c2)cn1
InChIInChI=1S/C30H33ClN4O2S/c1-32-22-10-12-23(13-11-22)35(30(36)29-28(31)24-6-4-5-7-26(24)38-29)18-21-16-19(8-14-25(21)37-3)20-9-15-27(33-2)34-17-20/h4-9,14-17,22-23,32H,10-13,18H2,1-3H3,(H,33,34)
InChIKeyYAJHBFYKMZPMFG-UHFFFAOYSA-N
XLogP6.84
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.14
LogP ≤ 56.84
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-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24953692) is 3-chloro-N-[[2-methoxy-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-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNc1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(NC)CC3)c2)cn1.
What is the InChIKey of 3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YAJHBFYKMZPMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O2S/c1-32-22-10-12-23(13-11-22)35(30(36)29-28(31)24-6-4-5-7-26(24)38-29)18-21-16-19(8-14-25(21)37-3)20-9-15-27(33-2)34-17-20/h4-9,14-17,22-23,32H,10-13,18H2,1-3H3,(H,33,34).
What are the key properties of 3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 549.14 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24953692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).