3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid

C44H42N4O4S — CID 69009891

IUPAC3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(NC(=O)c3ccn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)sc1C(=O)O
InChIInChI=1S/C44H42N4O4S/c1-3-47(42(50)32-21-19-30(2)20-22-32)38-29-39(53-40(38)43(51)52)31-23-25-36(26-24-31)45-41(49)37-27-28-48(46-37)44(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-18,23-30,32H,3,19-22H2,1-2H3,(H,45,49)(H,51,52)
InChIKeyVCMDYROYGAXGKV-UHFFFAOYSA-N
MW722.91 g/mol
LogP9.58
Rot. Bonds11

About 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid

3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 69009891) has the molecular formula C44H42N4O4S and a molecular weight of 722.91 g/mol. Its IUPAC name is 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID69009891
Molecular FormulaC44H42N4O4S
Molecular Weight722.91 g/mol
Exact Mass722.29
IUPAC Name3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(NC(=O)c3ccn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)sc1C(=O)O
InChIInChI=1S/C44H42N4O4S/c1-3-47(42(50)32-21-19-30(2)20-22-32)38-29-39(53-40(38)43(51)52)31-23-25-36(26-24-31)45-41(49)37-27-28-48(46-37)44(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-18,23-30,32H,3,19-22H2,1-2H3,(H,45,49)(H,51,52)
InChIKeyVCMDYROYGAXGKV-UHFFFAOYSA-N
XLogP9.58
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.91
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

CID 58664441
CID 58664441
N-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide
CID 89132943
azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 173069717
3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 22496326
3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride
CID 10480756
5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 25026277
3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
CID 66652412
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24945104
methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate
CID 66652397
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-b]pyridazin-2-ylphenyl)thiophene-2-carboxylic acid
CID 23628083
CID 59752348
CID 59752348

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid (CID 69009891) is 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid is CCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(NC(=O)c3ccn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)sc1C(=O)O.
What is the InChIKey of 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is VCMDYROYGAXGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4O4S/c1-3-47(42(50)32-21-19-30(2)20-22-32)38-29-39(53-40(38)43(51)52)31-23-25-36(26-24-31)45-41(49)37-27-28-48(46-37)44(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-18,23-30,32H,3,19-22H2,1-2H3,(H,45,49)(H,51,52).
What are the key properties of 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid?
3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 722.91 g/mol, XLogP of 9.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 69009891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).