2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide

C33H35ClN4OS — CID 142111576

IUPAC2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCCc1ccc(SNC2CCCc3ccc(N(Cc4nccn4C)C(=O)C4CC4c4ccc(Cl)cc4)cc32)cc1
InChIInChI=1S/C33H35ClN4OS/c1-3-22-7-15-27(16-8-22)40-36-31-6-4-5-23-11-14-26(19-29(23)31)38(21-32-35-17-18-37(32)2)33(39)30-20-28(30)24-9-12-25(34)13-10-24/h7-19,28,30-31,36H,3-6,20-21H2,1-2H3
InChIKeyUZAHNORVYRWNQS-UHFFFAOYSA-N
MW571.19 g/mol
LogP7.65
Rot. Bonds9

About 2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide

2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 142111576) has the molecular formula C33H35ClN4OS and a molecular weight of 571.19 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
PubChem CID142111576
Molecular FormulaC33H35ClN4OS
Molecular Weight571.19 g/mol
Exact Mass570.22
IUPAC Name2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCCc1ccc(SNC2CCCc3ccc(N(Cc4nccn4C)C(=O)C4CC4c4ccc(Cl)cc4)cc32)cc1
InChIInChI=1S/C33H35ClN4OS/c1-3-22-7-15-27(16-8-22)40-36-31-6-4-5-23-11-14-26(19-29(23)31)38(21-32-35-17-18-37(32)2)33(39)30-20-28(30)24-9-12-25(34)13-10-24/h7-19,28,30-31,36H,3-6,20-21H2,1-2H3
InChIKeyUZAHNORVYRWNQS-UHFFFAOYSA-N
XLogP7.65
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.19
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (CID 142111576) is 2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is CCc1ccc(SNC2CCCc3ccc(N(Cc4nccn4C)C(=O)C4CC4c4ccc(Cl)cc4)cc32)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is UZAHNORVYRWNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4OS/c1-3-22-7-15-27(16-8-22)40-36-31-6-4-5-23-11-14-26(19-29(23)31)38(21-32-35-17-18-37(32)2)33(39)30-20-28(30)24-9-12-25(34)13-10-24/h7-19,28,30-31,36H,3-6,20-21H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 571.19 g/mol, XLogP of 7.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[8-[(4-ethylphenyl)sulfanylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142111576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).