2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide

C23H19ClFN3O2S — CID 167076127

IUPAC2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide
SMILESC=CC(=O)N1CC(NC(=S)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2N)C1
InChIInChI=1S/C23H19ClFN3O2S/c1-2-19(30)28-10-13(11-28)27-23(31)17-9-18(24)20(21(25)22(17)26)16-8-14(29)7-12-5-3-4-6-15(12)16/h2-9,13,29H,1,10-11,26H2,(H,27,31)
InChIKeyBOLMUUJSPJLCNN-UHFFFAOYSA-N
MW455.94 g/mol
LogP4.25
Rot. Bonds4

About 2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide

2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide (PubChem CID 167076127) has the molecular formula C23H19ClFN3O2S and a molecular weight of 455.94 g/mol. Its IUPAC name is 2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide
PubChem CID167076127
Molecular FormulaC23H19ClFN3O2S
Molecular Weight455.94 g/mol
Exact Mass455.09
IUPAC Name2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide
SMILESC=CC(=O)N1CC(NC(=S)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2N)C1
InChIInChI=1S/C23H19ClFN3O2S/c1-2-19(30)28-10-13(11-28)27-23(31)17-9-18(24)20(21(25)22(17)26)16-8-14(29)7-12-5-3-4-6-15(12)16/h2-9,13,29H,1,10-11,26H2,(H,27,31)
InChIKeyBOLMUUJSPJLCNN-UHFFFAOYSA-N
XLogP4.25
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 147204301
1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 142388240
1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 135148882
6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione
CID 166816496
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(oxan-4-ylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602186
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019035
1-[4-[6-chloro-2-[(1-ethylpyrrolidin-3-yl)amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328463
N-[(2R,3S)-1-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-methylazetidin-3-yl]prop-2-enamide
CID 135175870
1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one
CID 166698564
1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 160803631
1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 135165523
5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide
CID 135280471

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide?
The IUPAC name of 2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide (CID 167076127) is 2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide.
What is the SMILES notation for 2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide?
The canonical SMILES for 2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide is C=CC(=O)N1CC(NC(=S)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2N)C1.
What is the InChIKey of 2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide?
The InChIKey is BOLMUUJSPJLCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O2S/c1-2-19(30)28-10-13(11-28)27-23(31)17-9-18(24)20(21(25)22(17)26)16-8-14(29)7-12-5-3-4-6-15(12)16/h2-9,13,29H,1,10-11,26H2,(H,27,31).
What are the key properties of 2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide?
2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide has a molecular weight of 455.94 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide is sourced from PubChem (CID 167076127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).