[2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone

C27H27NO2S — CID 142911947

IUPAC[2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone
SMILESC#CCOc1ccc(NCc2cccc(SC)c2)c(C(=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C27H27NO2S/c1-5-15-30-23-13-14-26(28-18-20-7-6-8-24(16-20)31-4)25(17-23)27(29)22-11-9-21(10-12-22)19(2)3/h1,6-14,16-17,19,28H,15,18H2,2-4H3
InChIKeyCBGSBJCVOHOOEW-UHFFFAOYSA-N
MW429.59 g/mol
LogP6.39
Rot. Bonds9

About [2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone

[2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone (PubChem CID 142911947) has the molecular formula C27H27NO2S and a molecular weight of 429.59 g/mol. Its IUPAC name is [2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone
PubChem CID142911947
Molecular FormulaC27H27NO2S
Molecular Weight429.59 g/mol
Exact Mass429.18
IUPAC Name[2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone
SMILESC#CCOc1ccc(NCc2cccc(SC)c2)c(C(=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C27H27NO2S/c1-5-15-30-23-13-14-26(28-18-20-7-6-8-24(16-20)31-4)25(17-23)27(29)22-11-9-21(10-12-22)19(2)3/h1,6-14,16-17,19,28H,15,18H2,2-4H3
InChIKeyCBGSBJCVOHOOEW-UHFFFAOYSA-N
XLogP6.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-methoxyphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone
CID 45140591
6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one
CID 59259119
1-bromo-2-methoxyethane;[2-[[6-(2-methoxyethoxy)-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;[2-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;6-[[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyanilino]methyl]-1H-pyridin-2-one;2,2,2-trifluoroacetic acid
CID 159342072
dipotassium;(2-amino-5-prop-2-ynoxyphenyl)-(4-propan-2-ylphenyl)methanone;6-(bromomethyl)-2,3-dimethoxyquinoxaline;[2-[(2,3-dimethoxyquinoxalin-6-yl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone;1-[(2,3-dimethoxyquinoxalin-6-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;hydride;oxido formate
CID 159000872
2,4-dimethyl-N-[(3-prop-2-ynoxyphenyl)methyl]aniline
CID 126126586
N-methyl-1-(3-prop-2-ynoxyphenyl)methanamine
CID 60883159
ethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate
CID 59391642
2-[3-[(4-propan-2-ylanilino)methyl]phenoxy]acetonitrile
CID 43760546
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
[2,4-bis(prop-2-ynoxy)phenyl]-phenylmethanone
CID 154134222
(2R)-1-[(3-prop-2-ynoxyphenyl)methylamino]propan-2-ol
CID 94074486
2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide
CID 123933324

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone (CID 142911947) is [2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone is C#CCOc1ccc(NCc2cccc(SC)c2)c(C(=O)c2ccc(C(C)C)cc2)c1.
What is the InChIKey of [2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is CBGSBJCVOHOOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2S/c1-5-15-30-23-13-14-26(28-18-20-7-6-8-24(16-20)31-4)25(17-23)27(29)22-11-9-21(10-12-22)19(2)3/h1,6-14,16-17,19,28H,15,18H2,2-4H3.
What are the key properties of [2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone?
[2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 429.59 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methylsulfanylphenyl)methylamino]-5-prop-2-ynoxyphenyl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 142911947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).